[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate

C19H11N3O3S — CID 135466036

IUPAC[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate
SMILESN#C/C(=C(/O)COC(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H11N3O3S/c20-9-12-5-7-13(8-6-12)19(24)25-11-16(23)14(10-21)18-22-15-3-1-2-4-17(15)26-18/h1-8,23H,11H2/b16-14-
InChIKeyFYAVUIGNZFOWOV-PEZBUJJGSA-N
MW361.38 g/mol
LogP3.82
Rot. Bonds4

About [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate

[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate (PubChem CID 135466036) has the molecular formula C19H11N3O3S and a molecular weight of 361.38 g/mol. Its IUPAC name is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate
PubChem CID135466036
Molecular FormulaC19H11N3O3S
Molecular Weight361.38 g/mol
Exact Mass361.05
IUPAC Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate
SMILESN#C/C(=C(/O)COC(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H11N3O3S/c20-9-12-5-7-13(8-6-12)19(24)25-11-16(23)14(10-21)18-22-15-3-1-2-4-17(15)26-18/h1-8,23H,11H2/b16-14-
InChIKeyFYAVUIGNZFOWOV-PEZBUJJGSA-N
XLogP3.82
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
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'}

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Related Compounds

1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
3-(1,3-Benzothiazol-2-yl)propanoic acid phenacyl ester
CID 2358736
(E)-methyl 4-(2-(benzo[d]thiazol-2-yl)-2-cyanovinyl)benzoate
CID 5734118
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate
CID 135433252
(Z)-methyl 4-(2-(benzo[d]thiazol-2(3H)-ylidene)-2-cyanoacetyl)benzoate
CID 135500630
4-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3280153
4-((1,3-Benzothiazol-2-ylsulfanyl)methyl)benzoic acid
CID 694809
Benzyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 2357299
Methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate
CID 4987114
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoic acid
CID 5891263
5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid
CID 132938104
2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid
CID 135501968

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate?
The IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate (CID 135466036) is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate.
What is the SMILES notation for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate?
The canonical SMILES for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate is N#C/C(=C(/O)COC(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1.
What is the InChIKey of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate?
The InChIKey is FYAVUIGNZFOWOV-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H11N3O3S/c20-9-12-5-7-13(8-6-12)19(24)25-11-16(23)14(10-21)18-22-15-3-1-2-4-17(15)26-18/h1-8,23H,11H2/b16-14-.
What are the key properties of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate?
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate has a molecular weight of 361.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate is sourced from PubChem (CID 135466036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).