2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone

C17H15N3O4S — CID 3754402

IUPAC2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc2c(c1)nc(SCC(=O)c1cccc([N+](=O)[O-])c1)n2C
InChIInChI=1S/C17H15N3O4S/c1-19-15-7-6-13(24-2)9-14(15)18-17(19)25-10-16(21)11-4-3-5-12(8-11)20(22)23/h3-9H,10H2,1-2H3
InChIKeyIJJWXXVYKHLCPQ-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.47
Rot. Bonds6

About 2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone

2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 3754402) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID3754402
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc2c(c1)nc(SCC(=O)c1cccc([N+](=O)[O-])c1)n2C
InChIInChI=1S/C17H15N3O4S/c1-19-15-7-6-13(24-2)9-14(15)18-17(19)25-10-16(21)11-4-3-5-12(8-11)20(22)23/h3-9H,10H2,1-2H3
InChIKeyIJJWXXVYKHLCPQ-UHFFFAOYSA-N
XLogP3.47
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.47
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'}

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Related Compounds

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4211405
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3414962
4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60699042
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4527616
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
1-(2-fluoro-4-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 4524981
1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 16821206
1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
CID 112802330
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
N-(4-methoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132962
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43232313

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone (CID 3754402) is 2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone is COc1ccc2c(c1)nc(SCC(=O)c1cccc([N+](=O)[O-])c1)n2C.
What is the InChIKey of 2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is IJJWXXVYKHLCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-19-15-7-6-13(24-2)9-14(15)18-17(19)25-10-16(21)11-4-3-5-12(8-11)20(22)23/h3-9H,10H2,1-2H3.
What are the key properties of 2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 357.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 3754402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).