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

C24H21N3O3S2 — CID 18845416

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

(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18845416) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18845416
• Molecular Formula: C24H21N3O3S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.10
• IUPAC Name: (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C24H21N3O3S2/c1-4-12-27-22(28)21(14-16-10-11-19(29-2)20(13-16)30-3)32-24(27)26-23-25-18(15-31-23)17-8-6-5-7-9-17/h4-11,13-15H,1,12H2,2-3H3/b21-14-,26-24+
• InChIKey: ASZVEQBGRIPNSI-SXVBQMOPSA-N
• XLogP: 5.62
• TPSA: 64.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18845416) is (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1nc(-c2ccccc2)cs1.

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

The InChIKey is ASZVEQBGRIPNSI-SXVBQMOPSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-4-12-27-22(28)21(14-16-10-11-19(29-2)20(13-16)30-3)32-24(27)26-23-25-18(15-31-23)17-8-6-5-7-9-17/h4-11,13-15H,1,12H2,2-3H3/b21-14-,26-24+.

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

(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 463.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).