(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile

C17H11BrN2O2S — CID 135412258

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc(Br)c1O
InChIInChI=1S/C17H11BrN2O2S/c1-22-14-8-10(7-12(18)16(14)21)6-11(9-19)17-20-13-4-2-3-5-15(13)23-17/h2-8,21H,1H3/b11-6+
InChIKeyWEKJITHAGQDUFK-IZZDOVSWSA-N
MW387.26 g/mol
LogP4.84
Rot. Bonds3

About (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile (PubChem CID 135412258) has the molecular formula C17H11BrN2O2S and a molecular weight of 387.26 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
PubChem CID135412258
Molecular FormulaC17H11BrN2O2S
Molecular Weight387.26 g/mol
Exact Mass385.97
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc(Br)c1O
InChIInChI=1S/C17H11BrN2O2S/c1-22-14-8-10(7-12(18)16(14)21)6-11(9-19)17-20-13-4-2-3-5-15(13)23-17/h2-8,21H,1H3/b11-6+
InChIKeyWEKJITHAGQDUFK-IZZDOVSWSA-N
XLogP4.84
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)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 (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile (CID 135412258) is (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc(Br)c1O.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile?
The InChIKey is WEKJITHAGQDUFK-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H11BrN2O2S/c1-22-14-8-10(7-12(18)16(14)21)6-11(9-19)17-20-13-4-2-3-5-15(13)23-17/h2-8,21H,1H3/b11-6+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile has a molecular weight of 387.26 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135412258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).