(2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C23H19N3O2S2 — CID 18845008

About (2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18845008) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 18845008
• Molecular Formula: C23H19N3O2S2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.09
• IUPAC Name: (2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccccc1/C=C1\S/C(=N/c2nc(C)cs2)N(c2ccccc2)C1=O
• InChI: InChI=1S/C23H19N3O2S2/c1-3-13-28-19-12-8-7-9-17(19)14-20-21(27)26(18-10-5-4-6-11-18)23(30-20)25-22-24-16(2)15-29-22/h3-12,14-15H,1,13H2,2H3/b20-14-,25-23+
• InChIKey: NXNHLYMKVVTIPN-QJYUKRAPSA-N
• XLogP: 5.82
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 18845008) is (2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1ccccc1/C=C1\S/C(=N/c2nc(C)cs2)N(c2ccccc2)C1=O.

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

The InChIKey is NXNHLYMKVVTIPN-QJYUKRAPSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c1-3-13-28-19-12-8-7-9-17(19)14-20-21(27)26(18-10-5-4-6-11-18)23(30-20)25-22-24-16(2)15-29-22/h3-12,14-15H,1,13H2,2H3/b20-14-,25-23+.

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

(2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 433.56 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).