2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid

C15H8ClN3O3S — CID 15253192

IUPAC2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid
SMILESCc1c(C#N)c(=O)n2nc(-c3ccc(Cl)cc3)sc2c1C(=O)O
InChIInChI=1S/C15H8ClN3O3S/c1-7-10(6-17)13(20)19-14(11(7)15(21)22)23-12(18-19)8-2-4-9(16)5-3-8/h2-5H,1H3,(H,21,22)
InChIKeyWRPZMWZZPUROGH-UHFFFAOYSA-N
MW345.77 g/mol
LogP2.95
Rot. Bonds2

About 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid

2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid (PubChem CID 15253192) has the molecular formula C15H8ClN3O3S and a molecular weight of 345.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid
PubChem CID15253192
Molecular FormulaC15H8ClN3O3S
Molecular Weight345.77 g/mol
Exact Mass345.00
IUPAC Name2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid
SMILESCc1c(C#N)c(=O)n2nc(-c3ccc(Cl)cc3)sc2c1C(=O)O
InChIInChI=1S/C15H8ClN3O3S/c1-7-10(6-17)13(20)19-14(11(7)15(21)22)23-12(18-19)8-2-4-9(16)5-3-8/h2-5H,1H3,(H,21,22)
InChIKeyWRPZMWZZPUROGH-UHFFFAOYSA-N
XLogP2.95
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid with MolForge

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Related Compounds

2-(4-chlorophenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219272
5-[2-(4-chlorophenyl)acetyl]-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117970
4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile
CID 2379347
3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid
CID 143040639
2-(4-chlorophenyl)-7-methyl-6-(2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 164614662
5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 54763675
1-butan-2-yl-5-(4-chlorobenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115876
5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116816
1-benzoyl-3-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazole-4-carbonitrile
CID 177409348
5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile
CID 51106408
N-[4-(4-chlorophenyl)-3,5-dicyanothiophen-2-yl]acetamide
CID 54771397
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(2,5-dichlorophenyl)acetamide
CID 8537439

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid (CID 15253192) is 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid is Cc1c(C#N)c(=O)n2nc(-c3ccc(Cl)cc3)sc2c1C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid?
The InChIKey is WRPZMWZZPUROGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3O3S/c1-7-10(6-17)13(20)19-14(11(7)15(21)22)23-12(18-19)8-2-4-9(16)5-3-8/h2-5H,1H3,(H,21,22).
What are the key properties of 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid?
2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid has a molecular weight of 345.77 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-cyano-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 15253192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).