[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate

C19H15N3O3S — CID 137300436

IUPAC[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
SMILESN#C/C(=C(\O)COC(=O)CSc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H15N3O3S/c20-10-14(19-21-15-8-4-5-9-16(15)22-19)17(23)11-25-18(24)12-26-13-6-2-1-3-7-13/h1-9,23H,11-12H2,(H,21,22)/b17-14+
InChIKeyISXRFYIRPDJRKQ-SAPNQHFASA-N
MW365.41 g/mol
LogP3.69
Rot. Bonds6

About [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate (PubChem CID 137300436) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
PubChem CID137300436
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
SMILESN#C/C(=C(\O)COC(=O)CSc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H15N3O3S/c20-10-14(19-21-15-8-4-5-9-16(15)22-19)17(23)11-25-18(24)12-26-13-6-2-1-3-7-13/h1-9,23H,11-12H2,(H,21,22)/b17-14+
InChIKeyISXRFYIRPDJRKQ-SAPNQHFASA-N
XLogP3.69
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 136793153
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 135773614
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135745293
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 135775931
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate
CID 135427148
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 135719889
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate?
The IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate (CID 137300436) is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate?
The canonical SMILES for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate is N#C/C(=C(\O)COC(=O)CSc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate?
The InChIKey is ISXRFYIRPDJRKQ-SAPNQHFASA-N. The full InChI is InChI=1S/C19H15N3O3S/c20-10-14(19-21-15-8-4-5-9-16(15)22-19)17(23)11-25-18(24)12-26-13-6-2-1-3-7-13/h1-9,23H,11-12H2,(H,21,22)/b17-14+.
What are the key properties of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate?
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate has a molecular weight of 365.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 137300436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).