4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid

C12H10N2O3S — CID 54962478

IUPAC4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCc2nccs2)cc1
InChIInChI=1S/C12H10N2O3S/c15-11(14-7-10-13-5-6-18-10)8-1-3-9(4-2-8)12(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyBMUZEAAAYWQFRV-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.77
Rot. Bonds4

About 4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid

4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid (PubChem CID 54962478) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid
PubChem CID54962478
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCc2nccs2)cc1
InChIInChI=1S/C12H10N2O3S/c15-11(14-7-10-13-5-6-18-10)8-1-3-9(4-2-8)12(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyBMUZEAAAYWQFRV-UHFFFAOYSA-N
XLogP1.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid?
The IUPAC name of 4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid (CID 54962478) is 4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid is O=C(O)c1ccc(C(=O)NCc2nccs2)cc1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid?
The InChIKey is BMUZEAAAYWQFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-11(14-7-10-13-5-6-18-10)8-1-3-9(4-2-8)12(16)17/h1-6H,7H2,(H,14,15)(H,16,17).
What are the key properties of 4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid?
4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid has a molecular weight of 262.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid is sourced from PubChem (CID 54962478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).