2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide

C23H18N4O3S — CID 17386472

IUPAC2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H18N4O3S/c28-22(15-31-23-25-20-13-12-19(27(29)30)14-21(20)26-23)24-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-14H,15H2,(H,24,28)(H,25,26)/b7-6+
InChIKeyYGNASNZMJINQQL-VOTSOKGWSA-N
MW430.49 g/mol
LogP5.37
Rot. Bonds7

About 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide

2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide (PubChem CID 17386472) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
PubChem CID17386472
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H18N4O3S/c28-22(15-31-23-25-20-13-12-19(27(29)30)14-21(20)26-23)24-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-14H,15H2,(H,24,28)(H,25,26)/b7-6+
InChIKeyYGNASNZMJINQQL-VOTSOKGWSA-N
XLogP5.37
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.37
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163325535
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(2-phenylethenyl)phenyl]acetamide
CID 2881771
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1286275
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
6-nitro-2-[(Z)-2-phenylethenyl]-1H-benzimidazole
CID 92970296
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17246536
N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 134124329
2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 73382383
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
CID 159276775
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide?
The IUPAC name of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide (CID 17386472) is 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide.
What is the SMILES notation for 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide?
The canonical SMILES for 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide is O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide?
The InChIKey is YGNASNZMJINQQL-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H18N4O3S/c28-22(15-31-23-25-20-13-12-19(27(29)30)14-21(20)26-23)24-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-14H,15H2,(H,24,28)(H,25,26)/b7-6+.
What are the key properties of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide?
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide has a molecular weight of 430.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide is sourced from PubChem (CID 17386472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).