(2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile

C21H14N2O2S — CID 1352095

About (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile

(2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile (PubChem CID 1352095) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile.

Molecular Properties

• Compound Name: (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
• PubChem CID: 1352095
• Molecular Formula: C21H14N2O2S
• Molecular Weight: 358.42 g/mol
• Exact Mass: 358.08
• IUPAC Name: (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
• SMILES: N#C/C(=C/C=C/c1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C21H14N2O2S/c22-12-17(8-4-7-15-5-2-1-3-6-15)21-23-18(13-26-21)16-9-10-19-20(11-16)25-14-24-19/h1-11,13H,14H2/b7-4+,17-8-
• InChIKey: RBGVCWQFQTWQLO-GUSDSWBTSA-N
• XLogP: 5.16
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.42
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?

The IUPAC name of (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile (CID 1352095) is (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile.

What is the SMILES notation for (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?

The canonical SMILES for (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile is N#C/C(=C/C=C/c1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1.

What is the InChIKey of (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?

The InChIKey is RBGVCWQFQTWQLO-GUSDSWBTSA-N. The full InChI is InChI=1S/C21H14N2O2S/c22-12-17(8-4-7-15-5-2-1-3-6-15)21-23-18(13-26-21)16-9-10-19-20(11-16)25-14-24-19/h1-11,13H,14H2/b7-4+,17-8-.

What are the key properties of (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?

(2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile has a molecular weight of 358.42 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 1352095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).