2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid

C13H12N2O3S — CID 116696567

IUPAC2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H12N2O3S/c1-15(7-9-5-3-2-4-6-9)12(16)11-14-10(8-19-11)13(17)18/h2-6,8H,7H2,1H3,(H,17,18)
InChIKeyYXNWTXGTKWFIIZ-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.11
Rot. Bonds4

About 2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid

2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116696567) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116696567
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H12N2O3S/c1-15(7-9-5-3-2-4-6-9)12(16)11-14-10(8-19-11)13(17)18/h2-6,8H,7H2,1H3,(H,17,18)
InChIKeyYXNWTXGTKWFIIZ-UHFFFAOYSA-N
XLogP2.11
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696720
6-[benzyl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 43427191
N-benzyl-N-methyl-2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46067249
2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696912
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
N-benzyl-2-(4-methoxyanilino)-N-methyl-1,3-thiazole-4-carboxamide
CID 1096806
N-benzyl-N-methyl-4-sulfanylthiophene-2-carboxamide
CID 107020696
2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569290
2-[2-methylpropyl(propan-2-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696928
2-[bis(2-methoxyethyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696799
3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 55114994
N-benzyl-2-[(2,6-dimethoxyphenoxy)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 46003452

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116696567) is 2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid is CN(Cc1ccccc1)C(=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YXNWTXGTKWFIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-15(7-9-5-3-2-4-6-9)12(16)11-14-10(8-19-11)13(17)18/h2-6,8H,7H2,1H3,(H,17,18).
What are the key properties of 2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116696567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).