(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile

C21H16N2O4S — CID 7121332

About (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile

(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 7121332) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
• PubChem CID: 7121332
• Molecular Formula: C21H16N2O4S
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.08
• IUPAC Name: (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
• SMILES: COc1cccc(/C=C(/C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)c1OC
• InChI: InChI=1S/C21H16N2O4S/c1-24-18-5-3-4-14(20(18)25-2)8-15(10-22)21-23-16(11-28-21)13-6-7-17-19(9-13)27-12-26-17/h3-9,11H,12H2,1-2H3/b15-8-
• InChIKey: JGQUOVZPWAUBOY-NVNXTCNLSA-N
• XLogP: 4.62
• TPSA: 73.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?

The IUPAC name of (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile (CID 7121332) is (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile is COc1cccc(/C=C(/C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)c1OC.

What is the InChIKey of (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?

The InChIKey is JGQUOVZPWAUBOY-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-24-18-5-3-4-14(20(18)25-2)8-15(10-22)21-23-16(11-28-21)13-6-7-17-19(9-13)27-12-26-17/h3-9,11H,12H2,1-2H3/b15-8-.

What are the key properties of (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?

(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 392.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,3-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 7121332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).