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3-{2-[4-(dimethyl-1,3-thiazol-4-yl)phenyl]ethyl}-1λ6-thiolane-1,1-dione

ChemBase ID: 398808
Molecular Formular: C17H21NO2S2
Molecular Mass: 335.48414
Monoisotopic Mass: 335.10137092
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(CC1)CCc1ccc(c2nc(sc2C)C)cc1
Canonical SMILES:
Cc1sc(c(n1)c1ccc(cc1)CCC1CCS(=O)(=O)C1)C
InChI:
InChI=1S/C17H21NO2S2/c1-12-17(18-13(2)21-12)16-7-5-14(6-8-16)3-4-15-9-10-22(19,20)11-15/h5-8,15H,3-4,9-11H2,1-2H3
InChIKey:
ZFNWNFSXQVJGDR-UHFFFAOYSA-N

Cite this record

CBID:398808 http://www.chembase.cn/molecule-398808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[4-(dimethyl-1,3-thiazol-4-yl)phenyl]ethyl}-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-{2-[4-(dimethyl-1,3-thiazol-4-yl)phenyl]ethyl}-1λ6-thiolane-1,1-dione
Synonyms
4-{4-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]phenyl}-2,5-dimethyl-1,3-thiazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.2561116  LogD (pH = 7.4) 3.2578895 
Log P 3.2579124  Molar Refractivity 91.1462 cm3
Polarizability 36.979042 Å3 Polar Surface Area 47.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.81  LOG S -4.05 
Polar Surface Area 47.03 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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