2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone

C16H13N3O3S — CID 3414962

IUPAC2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C16H13N3O3S/c1-18-14-5-3-2-4-13(14)17-16(18)23-10-15(20)11-6-8-12(9-7-11)19(21)22/h2-9H,10H2,1H3
InChIKeyBPTANYFQUOPQTQ-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.46
Rot. Bonds5

About 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone

2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone (PubChem CID 3414962) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
PubChem CID3414962
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C16H13N3O3S/c1-18-14-5-3-2-4-13(14)17-16(18)23-10-15(20)11-6-8-12(9-7-11)19(21)22/h2-9H,10H2,1H3
InChIKeyBPTANYFQUOPQTQ-UHFFFAOYSA-N
XLogP3.46
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.46
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

5-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1,3-dihydrobenzimidazol-2-one
CID 40829649
2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 3754402
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 13157327
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide
CID 87677894
6-amino-1,3-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 3922487
4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide
CID 101365078
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 39919356
2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 38113621
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 55305652
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone (CID 3414962) is 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone is Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc21.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The InChIKey is BPTANYFQUOPQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-18-14-5-3-2-4-13(14)17-16(18)23-10-15(20)11-6-8-12(9-7-11)19(21)22/h2-9H,10H2,1H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone has a molecular weight of 327.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 3414962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).