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384795-95-3 molecular structure
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2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

ChemBase ID: 311440
Molecular Formular: C12H7N3O4S
Molecular Mass: 289.26668
Monoisotopic Mass: 289.01572672
SMILES and InChIs

SMILES:
N1(c2sc(nn2)C)C(=O)c2c(C1=O)ccc(c2)C(=O)O
Canonical SMILES:
Cc1nnc(s1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
InChI:
InChI=1S/C12H7N3O4S/c1-5-13-14-12(20-5)15-9(16)7-3-2-6(11(18)19)4-8(7)10(15)17/h2-4H,1H3,(H,18,19)
InChIKey:
YTEWAJRAZAWJGY-UHFFFAOYSA-N

Cite this record

CBID:311440 http://www.chembase.cn/molecule-311440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
IUPAC Traditional name
2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
Synonyms
2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindoline-5-carboxylic acid
CAS Number
384795-95-3
MDL Number
MFCD02031850

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1941061  LogD (pH = 7.4) -2.5657225 
Log P 0.8150013  Molar Refractivity 70.4905 cm3
Polarizability 25.347998 Å3 Polar Surface Area 100.46 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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