2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid

C16H13ClN4O3S — CID 59615401

IUPAC2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)Nc2ccc(-c3ncc(C(=O)O)s3)cc2)nc1Cl
InChIInChI=1S/C16H13ClN4O3S/c1-2-10-12(17)21-13(20-10)14(22)19-9-5-3-8(4-6-9)15-18-7-11(25-15)16(23)24/h3-7H,2H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyRQHLUGGRUCFAHV-UHFFFAOYSA-N
MW376.83 g/mol
LogP3.70
Rot. Bonds5

About 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid

2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 59615401) has the molecular formula C16H13ClN4O3S and a molecular weight of 376.83 g/mol. Its IUPAC name is 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID59615401
Molecular FormulaC16H13ClN4O3S
Molecular Weight376.83 g/mol
Exact Mass376.04
IUPAC Name2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)Nc2ccc(-c3ncc(C(=O)O)s3)cc2)nc1Cl
InChIInChI=1S/C16H13ClN4O3S/c1-2-10-12(17)21-13(20-10)14(22)19-9-5-3-8(4-6-9)15-18-7-11(25-15)16(23)24/h3-7H,2H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyRQHLUGGRUCFAHV-UHFFFAOYSA-N
XLogP3.70
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid (CID 59615401) is 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid is CCc1[nH]c(C(=O)Nc2ccc(-c3ncc(C(=O)O)s3)cc2)nc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RQHLUGGRUCFAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3S/c1-2-10-12(17)21-13(20-10)14(22)19-9-5-3-8(4-6-9)15-18-7-11(25-15)16(23)24/h3-7H,2H2,1H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid?
2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 376.83 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59615401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).