[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate

C20H16FN3O3S — CID 135846304

IUPAC[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1F)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H16FN3O3S/c1-12(27-18(25)11-28-17-9-5-2-6-14(17)21)19(26)13(10-22)20-23-15-7-3-4-8-16(15)24-20/h2-9,12,26H,11H2,1H3,(H,23,24)/b19-13-/t12-/m0/s1
InChIKeyOZPFMHSCQXJHNI-XLCLWTIASA-N
MW397.43 g/mol
LogP4.22
Rot. Bonds6

About [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate

[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 135846304) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID135846304
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1F)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H16FN3O3S/c1-12(27-18(25)11-28-17-9-5-2-6-14(17)21)19(26)13(10-22)20-23-15-7-3-4-8-16(15)24-20/h2-9,12,26H,11H2,1H3,(H,23,24)/b19-13-/t12-/m0/s1
InChIKeyOZPFMHSCQXJHNI-XLCLWTIASA-N
XLogP4.22
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.22
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

[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
CID 135720110
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
CID 135836633
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 135841296
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 135718143
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 135773614
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 135764338
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 135777644
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 135757044
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 135725607
methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 166435236
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 135815772

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate (CID 135846304) is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate is C[C@H](OC(=O)CSc1ccccc1F)/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is OZPFMHSCQXJHNI-XLCLWTIASA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-12(27-18(25)11-28-17-9-5-2-6-14(17)21)19(26)13(10-22)20-23-15-7-3-4-8-16(15)24-20/h2-9,12,26H,11H2,1H3,(H,23,24)/b19-13-/t12-/m0/s1.
What are the key properties of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 397.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 135846304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).