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

C18H14N2O2S — CID 118731371

IUPAC(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H14N2O2S/c1-21-15-8-7-12(9-16(15)22-2)13(11-19)10-18-20-14-5-3-4-6-17(14)23-18/h3-10H,1-2H3/b13-10+
InChIKeyROOMOOMJYPZZPW-JLHYYAGUSA-N
MW322.39 g/mol
LogP4.38
Rot. Bonds4

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

(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 118731371) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID118731371
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H14N2O2S/c1-21-15-8-7-12(9-16(15)22-2)13(11-19)10-18-20-14-5-3-4-6-17(14)23-18/h3-10H,1-2H3/b13-10+
InChIKeyROOMOOMJYPZZPW-JLHYYAGUSA-N
XLogP4.38
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 118731371) is (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C(C#N)=C/c2nc3ccccc3s2)cc1OC.
What is the InChIKey of (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is ROOMOOMJYPZZPW-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-21-15-8-7-12(9-16(15)22-2)13(11-19)10-18-20-14-5-3-4-6-17(14)23-18/h3-10H,1-2H3/b13-10+.
What are the key properties of (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 322.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 118731371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).