4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid

C16H16N2O4S — CID 120522343

IUPAC4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1csc(C2CCCO2)n1
InChIInChI=1S/C16H16N2O4S/c1-9-4-5-10(16(20)21)7-11(9)17-14(19)12-8-23-15(18-12)13-3-2-6-22-13/h4-5,7-8,13H,2-3,6H2,1H3,(H,17,19)(H,20,21)
InChIKeyPYRHCGFIRKONHV-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.25
Rot. Bonds4

About 4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid

4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 120522343) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID120522343
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1csc(C2CCCO2)n1
InChIInChI=1S/C16H16N2O4S/c1-9-4-5-10(16(20)21)7-11(9)17-14(19)12-8-23-15(18-12)13-3-2-6-22-13/h4-5,7-8,13H,2-3,6H2,1H3,(H,17,19)(H,20,21)
InChIKeyPYRHCGFIRKONHV-UHFFFAOYSA-N
XLogP3.25
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid (CID 120522343) is 4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1csc(C2CCCO2)n1.
What is the InChIKey of 4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is PYRHCGFIRKONHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9-4-5-10(16(20)21)7-11(9)17-14(19)12-8-23-15(18-12)13-3-2-6-22-13/h4-5,7-8,13H,2-3,6H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 332.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 120522343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).