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

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Related Compounds

ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate
CID 59303132
ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate
CID 143159300
ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate
CID 59303117
ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate
CID 59303123
N-(2-benzylpyrazol-3-yl)-3,4-dichlorobenzamide
CID 7589760
ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate
CID 11647854
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106255
3,4-dichloro-N-(4-methyl-3-methylsulfanylphenyl)benzamide
CID 173164167
1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
CID 19409276
3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol
CID 2726687
3,4-dichloro-N-[3-(chloromethyl)phenyl]benzamide
CID 114293273

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).