4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid

C10H12N2O4S2 — CID 104893066

IUPAC4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(NC1CCS(=O)CC1)c1csc(C(=O)O)n1
InChIInChI=1S/C10H12N2O4S2/c13-8(7-5-17-9(12-7)10(14)15)11-6-1-3-18(16)4-2-6/h5-6H,1-4H2,(H,11,13)(H,14,15)
InChIKeyPBEBQQRKBXIWKZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.48
Rot. Bonds3

About 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid

4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 104893066) has the molecular formula C10H12N2O4S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid
PubChem CID104893066
Molecular FormulaC10H12N2O4S2
Molecular Weight288.35 g/mol
Exact Mass288.02
IUPAC Name4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(NC1CCS(=O)CC1)c1csc(C(=O)O)n1
InChIInChI=1S/C10H12N2O4S2/c13-8(7-5-17-9(12-7)10(14)15)11-6-1-3-18(16)4-2-6/h5-6H,1-4H2,(H,11,13)(H,14,15)
InChIKeyPBEBQQRKBXIWKZ-UHFFFAOYSA-N
XLogP0.48
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid with MolForge

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Related Compounds

4-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
CID 104892997
4-(4-acetamidopiperidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 104893005
4-N-cyclohexyl-2-N-ethyl-1,3-thiazole-2,4-dicarboxamide
CID 53158336
N-(1-oxothian-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxamide
CID 136879236
2-N-cyclopropyl-4-N,4-N-diethyl-1,3-thiazole-2,4-dicarboxamide
CID 53158448
2-N-cyclopropyl-4-N-(2-methylpropyl)-1,3-thiazole-2,4-dicarboxamide
CID 53158467
2-methyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 110465347
2-amino-N-cyclooctyl-1,3-thiazole-4-carboxamide
CID 55116012
ethyl 4-[(4-ethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697832
2-anilino-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 30860157
2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 107856148
5-(methylamino)-N-(1-oxothian-4-yl)pyridine-2-carboxamide
CID 113480531

Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid (CID 104893066) is 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid is O=C(NC1CCS(=O)CC1)c1csc(C(=O)O)n1.
What is the InChIKey of 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is PBEBQQRKBXIWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S2/c13-8(7-5-17-9(12-7)10(14)15)11-6-1-3-18(16)4-2-6/h5-6H,1-4H2,(H,11,13)(H,14,15).
What are the key properties of 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxothian-4-yl)carbamoyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 104893066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).