(E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile

C22H15N3OS2 — CID 25481598

About (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile

(E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 25481598) has the molecular formula C22H15N3OS2 and a molecular weight of 401.52 g/mol. Its IUPAC name is (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile
• PubChem CID: 25481598
• Molecular Formula: C22H15N3OS2
• Molecular Weight: 401.52 g/mol
• Exact Mass: 401.07
• IUPAC Name: (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(OCc2cscn2)cc1)c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H15N3OS2/c23-11-18(22-25-21(14-28-22)17-4-2-1-3-5-17)10-16-6-8-20(9-7-16)26-12-19-13-27-15-24-19/h1-10,13-15H,12H2/b18-10+
• InChIKey: VDAXQYDFEBJQFX-VCHYOVAHSA-N
• XLogP: 5.91
• TPSA: 58.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile (CID 25481598) is (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(OCc2cscn2)cc1)c1nc(-c2ccccc2)cs1.

What is the InChIKey of (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile?

The InChIKey is VDAXQYDFEBJQFX-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H15N3OS2/c23-11-18(22-25-21(14-28-22)17-4-2-1-3-5-17)10-16-6-8-20(9-7-16)26-12-19-13-27-15-24-19/h1-10,13-15H,12H2/b18-10+.

What are the key properties of (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile?

(E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 401.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 25481598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).