1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one

C15H12N4O3S — CID 159276775

IUPAC1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Cc1ccccn1
InChIInChI=1S/C15H12N4O3S/c20-12(7-10-3-1-2-6-16-10)9-23-15-17-13-5-4-11(19(21)22)8-14(13)18-15/h1-6,8H,7,9H2,(H,17,18)
InChIKeyKYKHAGSYCWMAAR-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.77
Rot. Bonds6

About 1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one

1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one (PubChem CID 159276775) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one.

Molecular Properties

Compound Name1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
PubChem CID159276775
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Cc1ccccn1
InChIInChI=1S/C15H12N4O3S/c20-12(7-10-3-1-2-6-16-10)9-23-15-17-13-5-4-11(19(21)22)8-14(13)18-15/h1-6,8H,7,9H2,(H,17,18)
InChIKeyKYKHAGSYCWMAAR-UHFFFAOYSA-N
XLogP2.77
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 4540626
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163325535
2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 73382383
N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 134124329
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile
CID 135677461
3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21239007
S-(6-nitro-1H-benzimidazol-2-yl) 2-chlorobenzenecarbothioate
CID 5105997
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4527616

Frequently Asked Questions

What is the IUPAC name of 1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one?
The IUPAC name of 1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one (CID 159276775) is 1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one.
What is the SMILES notation for 1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one?
The canonical SMILES for 1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one is O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Cc1ccccn1.
What is the InChIKey of 1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one?
The InChIKey is KYKHAGSYCWMAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-12(7-10-3-1-2-6-16-10)9-23-15-17-13-5-4-11(19(21)22)8-14(13)18-15/h1-6,8H,7,9H2,(H,17,18).
What are the key properties of 1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one?
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one has a molecular weight of 328.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one is sourced from PubChem (CID 159276775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).