(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C19H16N2O3S — CID 86303459

IUPAC(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C19H16N2O3S/c1-22-15-8-12(9-16(23-2)19(15)24-3)13(11-20)10-18-21-14-6-4-5-7-17(14)25-18/h4-10H,1-3H3/b13-10+
InChIKeyVEYVTGBXGBYPIR-JLHYYAGUSA-N
MW352.42 g/mol
LogP4.39
Rot. Bonds5

About (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 86303459) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID86303459
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C19H16N2O3S/c1-22-15-8-12(9-16(23-2)19(15)24-3)13(11-20)10-18-21-14-6-4-5-7-17(14)25-18/h4-10H,1-3H3/b13-10+
InChIKeyVEYVTGBXGBYPIR-JLHYYAGUSA-N
XLogP4.39
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 86303459) is (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C(C#N)=C/c2nc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is VEYVTGBXGBYPIR-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-22-15-8-12(9-16(23-2)19(15)24-3)13(11-20)10-18-21-14-6-4-5-7-17(14)25-18/h4-10H,1-3H3/b13-10+.
What are the key properties of (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 352.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 86303459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).