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

C21H16N4O4 — CID 135718143

IUPAC[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESC[C@H](OC(=O)Cc1noc2ccccc12)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H16N4O4/c1-12(28-19(26)10-17-13-6-2-5-9-18(13)29-25-17)20(27)14(11-22)21-23-15-7-3-4-8-16(15)24-21/h2-9,12,27H,10H2,1H3,(H,23,24)/b20-14-/t12-/m0/s1
InChIKeyBIIYLDHMZIWVEH-SXPRPLFSSA-N
MW388.38 g/mol
LogP3.67
Rot. Bonds5

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

[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 135718143) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID135718143
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESC[C@H](OC(=O)Cc1noc2ccccc12)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H16N4O4/c1-12(28-19(26)10-17-13-6-2-5-9-18(13)29-25-17)20(27)14(11-22)21-23-15-7-3-4-8-16(15)24-21/h2-9,12,27H,10H2,1H3,(H,23,24)/b20-14-/t12-/m0/s1
InChIKeyBIIYLDHMZIWVEH-SXPRPLFSSA-N
XLogP3.67
TPSA125.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 135841296
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 135846304
[(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] 2-fluorobenzoate
CID 135720110
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 135817635
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
CID 135836633
[(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
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985277
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 135757044
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] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 135777644
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1,2-benzoxazol-3-yl)acetamide
CID 55812701

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-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (CID 135718143) is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is C[C@H](OC(=O)Cc1noc2ccccc12)/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-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is BIIYLDHMZIWVEH-SXPRPLFSSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-12(28-19(26)10-17-13-6-2-5-9-18(13)29-25-17)20(27)14(11-22)21-23-15-7-3-4-8-16(15)24-21/h2-9,12,27H,10H2,1H3,(H,23,24)/b20-14-/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-(1,2-benzoxazol-3-yl)acetate?
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 388.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 135718143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).