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130112-42-4 molecular structure
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propan-2-yl 2-(1,3-dithietan-2-ylidene)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]acetate

ChemBase ID: 154789
Molecular Formular: C12H14N2O3S3
Molecular Mass: 330.44616
Monoisotopic Mass: 330.01665532
SMILES and InChIs

SMILES:
Cc1csc(n1)NC(=O)C(=C1SCS1)C(=O)OC(C)C
Canonical SMILES:
CC(OC(=O)C(=C1SCS1)C(=O)Nc1scc(n1)C)C
InChI:
InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
InChIKey:
WOUUWUGULFOVHG-UHFFFAOYSA-N

Cite this record

CBID:154789 http://www.chembase.cn/molecule-154789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 2-(1,3-dithietan-2-ylidene)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]acetate
IUPAC Traditional name
isopropyl 2-(1,3-dithietan-2-ylidene)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]acetate
Synonyms
Mivotilate; 2-(1,3-Dithietan-2-ylidene)-3-[(4-methyl-2-thiazolyl)amino]-3-oxo-propanoic acid 1-methylethyl ester; Isopropyl-2-(1,3-dithietane-2-ylidene)-2[N-(4-methyl2-thiazol-2-yl)carbamoyl] acetate
YH439
CAS Number
130112-42-4
MDL Number
MFCD02752797
PubChem SID
162248927
PubChem CID
148185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Y1646 external link Add to cart Please log in.
Data Source Data ID
PubChem 148185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.474952  H Acceptors
H Donor LogD (pH = 5.5) 3.0402808 
LogD (pH = 7.4) 3.039939  Log P 3.040286 
Molar Refractivity 92.889 cm3 Polarizability 31.866117 Å3
Polar Surface Area 68.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥5 mg/mL expand Show data source
Apperance
solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C12H14N2O3S3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Y1646 external link
Biochem/physiol Actions
YH439 is an aryl hydrocarbon receptor activator

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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