4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide

C23H18N4O4S — CID 101365078

IUPAC4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)CSc2nc3ccccc3n2-c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O4S/c1-14-6-8-15(9-7-14)21(28)13-32-23-25-17-4-2-3-5-18(17)26(23)19-11-10-16(22(24)29)12-20(19)27(30)31/h2-12H,13H2,1H3,(H2,24,29)
InChIKeyJTKGGXUQKYUQRO-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.32
Rot. Bonds7

About 4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide

4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide (PubChem CID 101365078) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide
PubChem CID101365078
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)CSc2nc3ccccc3n2-c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O4S/c1-14-6-8-15(9-7-14)21(28)13-32-23-25-17-4-2-3-5-18(17)26(23)19-11-10-16(22(24)29)12-20(19)27(30)31/h2-12H,13H2,1H3,(H2,24,29)
InChIKeyJTKGGXUQKYUQRO-UHFFFAOYSA-N
XLogP4.32
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3414962
4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide
CID 24526913
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
CID 163332838
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
1-(4-fluoro-2-nitrophenyl)-2-methylbenzimidazole
CID 79752931
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
1-(2,5-dimethylphenyl)-2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylethanone
CID 4542824
1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7646516
N-cyclopropyl-2-[1-(2,4-dimethylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 71890946
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide (CID 101365078) is 4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide is Cc1ccc(C(=O)CSc2nc3ccccc3n2-c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide?
The InChIKey is JTKGGXUQKYUQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-14-6-8-15(9-7-14)21(28)13-32-23-25-17-4-2-3-5-18(17)26(23)19-11-10-16(22(24)29)12-20(19)27(30)31/h2-12H,13H2,1H3,(H2,24,29).
What are the key properties of 4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide?
4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide has a molecular weight of 446.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 101365078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).