2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid

C13H12ClN3O4S — CID 163392509

IUPAC2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid
SMILESCOc1ccc(NC(=O)CSc2ncc(C(=O)O)[nH]2)cc1Cl
InChIInChI=1S/C13H12ClN3O4S/c1-21-10-3-2-7(4-8(10)14)16-11(18)6-22-13-15-5-9(17-13)12(19)20/h2-5H,6H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyKENLTUNFZZPFFS-UHFFFAOYSA-N
MW341.78 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid

2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid (PubChem CID 163392509) has the molecular formula C13H12ClN3O4S and a molecular weight of 341.78 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid
PubChem CID163392509
Molecular FormulaC13H12ClN3O4S
Molecular Weight341.78 g/mol
Exact Mass341.02
IUPAC Name2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid
SMILESCOc1ccc(NC(=O)CSc2ncc(C(=O)O)[nH]2)cc1Cl
InChIInChI=1S/C13H12ClN3O4S/c1-21-10-3-2-7(4-8(10)14)16-11(18)6-22-13-15-5-9(17-13)12(19)20/h2-5H,6H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyKENLTUNFZZPFFS-UHFFFAOYSA-N
XLogP2.50
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid (CID 163392509) is 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid is COc1ccc(NC(=O)CSc2ncc(C(=O)O)[nH]2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid?
The InChIKey is KENLTUNFZZPFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4S/c1-21-10-3-2-7(4-8(10)14)16-11(18)6-22-13-15-5-9(17-13)12(19)20/h2-5H,6H2,1H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid?
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid has a molecular weight of 341.78 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 163392509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).