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

C13H12ClN3O3S — CID 66375303

IUPAC2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)c1ccc(NCCc2nc(C(=O)O)cs2)c(Cl)c1
InChIInChI=1S/C13H12ClN3O3S/c14-8-5-7(12(15)18)1-2-9(8)16-4-3-11-17-10(6-21-11)13(19)20/h1-2,5-6,16H,3-4H2,(H2,15,18)(H,19,20)
InChIKeyXDJHNSNOOFSUBE-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.25
Rot. Bonds6

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

2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66375303) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66375303
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)c1ccc(NCCc2nc(C(=O)O)cs2)c(Cl)c1
InChIInChI=1S/C13H12ClN3O3S/c14-8-5-7(12(15)18)1-2-9(8)16-4-3-11-17-10(6-21-11)13(19)20/h1-2,5-6,16H,3-4H2,(H2,15,18)(H,19,20)
InChIKeyXDJHNSNOOFSUBE-UHFFFAOYSA-N
XLogP2.25
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380508
2-[2-(2-carbamoylanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373956
4-(2-aminoethylamino)-3-chlorobenzamide
CID 63092115
2-[2-[(4-amino-3-chlorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374980
2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374340
3-chloro-4-(2-hydroxyethylamino)benzamide
CID 141166266
2-[2-[(2-carbamoyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373373
2-[2-[(4-chlorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373281
2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372612
2-[2-[(5-chloro-6-oxo-1H-pyridine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 86285890
2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373769
2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 115354779

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66375303) is 2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid is NC(=O)c1ccc(NCCc2nc(C(=O)O)cs2)c(Cl)c1.
What is the InChIKey of 2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XDJHNSNOOFSUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-8-5-7(12(15)18)1-2-9(8)16-4-3-11-17-10(6-21-11)13(19)20/h1-2,5-6,16H,3-4H2,(H2,15,18)(H,19,20).
What are the key properties of 2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 325.78 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66375303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).