(2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one

C24H16N4OS2 — CID 18845594

About (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one

(2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 18845594) has the molecular formula C24H16N4OS2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
• PubChem CID: 18845594
• Molecular Formula: C24H16N4OS2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.08
• IUPAC Name: (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccnc2)S/C(=N/c2nc(-c3ccccc3)cs2)N1c1ccccc1
• InChI: InChI=1S/C24H16N4OS2/c29-22-21(14-17-8-7-13-25-15-17)31-24(28(22)19-11-5-2-6-12-19)27-23-26-20(16-30-23)18-9-3-1-4-10-18/h1-16H/b21-14-,27-24+
• InChIKey: MKHLQEPMJQEMLK-WSUVFPRVSA-N
• XLogP: 6.01
• TPSA: 58.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (CID 18845594) is (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccnc2)S/C(=N/c2nc(-c3ccccc3)cs2)N1c1ccccc1.

What is the InChIKey of (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?

The InChIKey is MKHLQEPMJQEMLK-WSUVFPRVSA-N. The full InChI is InChI=1S/C24H16N4OS2/c29-22-21(14-17-8-7-13-25-15-17)31-24(28(22)19-11-5-2-6-12-19)27-23-26-20(16-30-23)18-9-3-1-4-10-18/h1-16H/b21-14-,27-24+.

What are the key properties of (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?

(2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 440.55 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).