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

C12H10ClN3O3S — CID 66380508

IUPAC2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)c1ccc(NCc2nc(C(=O)O)cs2)c(Cl)c1
InChIInChI=1S/C12H10ClN3O3S/c13-7-3-6(11(14)17)1-2-8(7)15-4-10-16-9(5-20-10)12(18)19/h1-3,5,15H,4H2,(H2,14,17)(H,18,19)
InChIKeyJADYUZRKVJPLOP-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.21
Rot. Bonds5

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

2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380508) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380508
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)c1ccc(NCc2nc(C(=O)O)cs2)c(Cl)c1
InChIInChI=1S/C12H10ClN3O3S/c13-7-3-6(11(14)17)1-2-8(7)15-4-10-16-9(5-20-10)12(18)19/h1-3,5,15H,4H2,(H2,14,17)(H,18,19)
InChIKeyJADYUZRKVJPLOP-UHFFFAOYSA-N
XLogP2.21
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66380508) is 2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid is NC(=O)c1ccc(NCc2nc(C(=O)O)cs2)c(Cl)c1.
What is the InChIKey of 2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JADYUZRKVJPLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c13-7-3-6(11(14)17)1-2-8(7)15-4-10-16-9(5-20-10)12(18)19/h1-3,5,15H,4H2,(H2,14,17)(H,18,19).
What are the key properties of 2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.75 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).