1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone

C24H21N3O4S — CID 4544482

IUPAC1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
SMILESCOc1ccccc1-n1c(SCC(=O)c2cc(C)ccc2C)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H21N3O4S/c1-15-8-9-16(2)18(12-15)22(28)14-32-24-25-19-13-17(27(29)30)10-11-20(19)26(24)21-6-4-5-7-23(21)31-3/h4-13H,14H2,1-3H3
InChIKeyJKHLQDRRRZITQO-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.53
Rot. Bonds7

About 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone

1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone (PubChem CID 4544482) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
PubChem CID4544482
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
SMILESCOc1ccccc1-n1c(SCC(=O)c2cc(C)ccc2C)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H21N3O4S/c1-15-8-9-16(2)18(12-15)22(28)14-32-24-25-19-13-17(27(29)30)10-11-20(19)26(24)21-6-4-5-7-23(21)31-3/h4-13H,14H2,1-3H3
InChIKeyJKHLQDRRRZITQO-UHFFFAOYSA-N
XLogP5.53
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
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'}

Analyze 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3493210
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5192645
N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 7247405
N-butan-2-yl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3908701
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4131000
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4234683
N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23825190
N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 23799328
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 5131633

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone (CID 4544482) is 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone is COc1ccccc1-n1c(SCC(=O)c2cc(C)ccc2C)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone?
The InChIKey is JKHLQDRRRZITQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-15-8-9-16(2)18(12-15)22(28)14-32-24-25-19-13-17(27(29)30)10-11-20(19)26(24)21-6-4-5-7-23(21)31-3/h4-13H,14H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone?
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone has a molecular weight of 447.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 4544482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).