1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole

C27H21N3O3S — CID 143210366

IUPAC1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
SMILESCc1ccccc1-n1c(SCc2cccc(Oc3ccccc3)c2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C27H21N3O3S/c1-19-8-5-6-13-25(19)29-26-15-14-21(30(31)32)17-24(26)28-27(29)34-18-20-9-7-12-23(16-20)33-22-10-3-2-4-11-22/h2-17H,18H2,1H3
InChIKeyKMJRFRUKDAZVPT-UHFFFAOYSA-N
MW467.55 g/mol
LogP7.33
Rot. Bonds7

About 1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole

1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole (PubChem CID 143210366) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
PubChem CID143210366
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC Name1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
SMILESCc1ccccc1-n1c(SCc2cccc(Oc3ccccc3)c2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C27H21N3O3S/c1-19-8-5-6-13-25(19)29-26-15-14-21(30(31)32)17-24(26)28-27(29)34-18-20-9-7-12-23(16-20)33-22-10-3-2-4-11-22/h2-17H,18H2,1H3
InChIKeyKMJRFRUKDAZVPT-UHFFFAOYSA-N
XLogP7.33
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid
CID 11653075
1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
CID 4016691
4-[4-(2-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 2595332
N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23826310
N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23825190
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3493210
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole?
The IUPAC name of 1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole (CID 143210366) is 1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole?
The canonical SMILES for 1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole is Cc1ccccc1-n1c(SCc2cccc(Oc3ccccc3)c2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole?
The InChIKey is KMJRFRUKDAZVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-19-8-5-6-13-25(19)29-26-15-14-21(30(31)32)17-24(26)28-27(29)34-18-20-9-7-12-23(16-20)33-22-10-3-2-4-11-22/h2-17H,18H2,1H3.
What are the key properties of 1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole?
1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole has a molecular weight of 467.55 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 143210366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).