N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C19H15N5O3S — CID 7251211

IUPACN-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc21
InChIInChI=1S/C19H15N5O3S/c1-2-9-23-17-6-4-3-5-16(17)22-19(23)28-12-18(25)21-15-8-7-14(24(26)27)10-13(15)11-20/h2-8,10H,1,9,12H2,(H,21,25)
InChIKeyZEWNXFKOFHMIMF-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.73
Rot. Bonds7

About N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 7251211) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID7251211
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc21
InChIInChI=1S/C19H15N5O3S/c1-2-9-23-17-6-4-3-5-16(17)22-19(23)28-12-18(25)21-15-8-7-14(24(26)27)10-13(15)11-20/h2-8,10H,1,9,12H2,(H,21,25)
InChIKeyZEWNXFKOFHMIMF-UHFFFAOYSA-N
XLogP3.73
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16958647
N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518061
N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251214
N-(2-chloro-4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251170
N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518035
N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 40928061
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518003
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 55305652
N-(2,5-dimethylpyrazol-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 51287626
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 7251211) is N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc21.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is ZEWNXFKOFHMIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-2-9-23-17-6-4-3-5-16(17)22-19(23)28-12-18(25)21-15-8-7-14(24(26)27)10-13(15)11-20/h2-8,10H,1,9,12H2,(H,21,25).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 393.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 7251211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).