3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid

C19H15Cl2N3O3S — CID 69099748

IUPAC3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1nc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C19H15Cl2N3O3S/c1-28-19-23-16(22-17(25)12-7-8-13(20)14(21)9-12)15(18(26)27)24(19)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,22,25)(H,26,27)
InChIKeyRCAWTHGKCLSLPG-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.91
Rot. Bonds6

About 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid

3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid (PubChem CID 69099748) has the molecular formula C19H15Cl2N3O3S and a molecular weight of 436.32 g/mol. Its IUPAC name is 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid
PubChem CID69099748
Molecular FormulaC19H15Cl2N3O3S
Molecular Weight436.32 g/mol
Exact Mass435.02
IUPAC Name3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1nc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C19H15Cl2N3O3S/c1-28-19-23-16(22-17(25)12-7-8-13(20)14(21)9-12)15(18(26)27)24(19)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,22,25)(H,26,27)
InChIKeyRCAWTHGKCLSLPG-UHFFFAOYSA-N
XLogP4.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid (CID 69099748) is 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid is CSc1nc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C(=O)O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid?
The InChIKey is RCAWTHGKCLSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S/c1-28-19-23-16(22-17(25)12-7-8-13(20)14(21)9-12)15(18(26)27)24(19)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid?
3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid has a molecular weight of 436.32 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 69099748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).