2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C13H10N2O4S2 — CID 94804995

IUPAC2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESN#CCS(=O)(=O)Cc1ccccc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C13H10N2O4S2/c14-5-6-21(18,19)8-9-3-1-2-4-10(9)12-15-11(7-20-12)13(16)17/h1-4,7H,6,8H2,(H,16,17)
InChIKeyFVAWDCGWWDEABG-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.95
Rot. Bonds5

About 2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 94804995) has the molecular formula C13H10N2O4S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID94804995
Molecular FormulaC13H10N2O4S2
Molecular Weight322.37 g/mol
Exact Mass322.01
IUPAC Name2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESN#CCS(=O)(=O)Cc1ccccc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C13H10N2O4S2/c14-5-6-21(18,19)8-9-3-1-2-4-10(9)12-15-11(7-20-12)13(16)17/h1-4,7H,6,8H2,(H,16,17)
InChIKeyFVAWDCGWWDEABG-UHFFFAOYSA-N
XLogP1.95
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 94804995) is 2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid is N#CCS(=O)(=O)Cc1ccccc1-c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FVAWDCGWWDEABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S2/c14-5-6-21(18,19)8-9-3-1-2-4-10(9)12-15-11(7-20-12)13(16)17/h1-4,7H,6,8H2,(H,16,17).
What are the key properties of 2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 94804995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).