5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

C13H12N2O4S — CID 60869387

IUPAC5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2ccc(CO)cc2)c1C(=O)O
InChIInChI=1S/C13H12N2O4S/c1-7-10(13(18)19)12(20-15-7)14-11(17)9-4-2-8(6-16)3-5-9/h2-5,16H,6H2,1H3,(H,14,17)(H,18,19)
InChIKeyFMKJFCWBENGXAO-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.89
Rot. Bonds4

About 5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60869387) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60869387
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2ccc(CO)cc2)c1C(=O)O
InChIInChI=1S/C13H12N2O4S/c1-7-10(13(18)19)12(20-15-7)14-11(17)9-4-2-8(6-16)3-5-9/h2-5,16H,6H2,1H3,(H,14,17)(H,18,19)
InChIKeyFMKJFCWBENGXAO-UHFFFAOYSA-N
XLogP1.89
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60869387) is 5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)c2ccc(CO)cc2)c1C(=O)O.
What is the InChIKey of 5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is FMKJFCWBENGXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7-10(13(18)19)12(20-15-7)14-11(17)9-4-2-8(6-16)3-5-9/h2-5,16H,6H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(hydroxymethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60869387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).