N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide

C20H14N4O3S — CID 4554300

IUPACN-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
SMILESO=C(Nc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1
InChIInChI=1S/C20H14N4O3S/c25-19(23-20-21-16-8-4-5-9-17(16)22-20)15-12-13(24(26)27)10-11-18(15)28-14-6-2-1-3-7-14/h1-12H,(H2,21,22,23,25)
InChIKeyLIMGODGZUHETED-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.87
Rot. Bonds5

About N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide

N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide (PubChem CID 4554300) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
PubChem CID4554300
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC NameN-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
SMILESO=C(Nc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1
InChIInChI=1S/C20H14N4O3S/c25-19(23-20-21-16-8-4-5-9-17(16)22-20)15-12-13(24(26)27)10-11-18(15)28-14-6-2-1-3-7-14/h1-12H,(H2,21,22,23,25)
InChIKeyLIMGODGZUHETED-UHFFFAOYSA-N
XLogP4.87
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide
CID 9467469
N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4785487
N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60698274
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
N'-(1H-benzimidazol-2-yl)-4-nitrobenzohydrazide
CID 66552728
N-(1H-benzimidazol-2-yl)-2-fluorobenzamide
CID 2166675
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
N-(1H-benzimidazol-2-yl)-5-chloro-2-fluorobenzamide
CID 51229012
N-(1H-benzimidazol-2-yl)-2,5-dimethylbenzamide
CID 2082902
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride
CID 120554982
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide
CID 4876103

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide (CID 4554300) is N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide is O=C(Nc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide?
The InChIKey is LIMGODGZUHETED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c25-19(23-20-21-16-8-4-5-9-17(16)22-20)15-12-13(24(26)27)10-11-18(15)28-14-6-2-1-3-7-14/h1-12H,(H2,21,22,23,25).
What are the key properties of N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide?
N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide has a molecular weight of 390.42 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide is sourced from PubChem (CID 4554300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).