(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

C27H20ClN3O3S2 — CID 18844503

About (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 18844503) has the molecular formula C27H20ClN3O3S2 and a molecular weight of 534.06 g/mol. Its IUPAC name is (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• PubChem CID: 18844503
• Molecular Formula: C27H20ClN3O3S2
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.06
• IUPAC Name: (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3nccs3)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H20ClN3O3S2/c1-33-23-15-19(9-12-22(23)34-17-18-7-10-20(28)11-8-18)16-24-25(32)31(21-5-3-2-4-6-21)27(36-24)30-26-29-13-14-35-26/h2-16H,17H2,1H3/b24-16-,30-27+
• InChIKey: JQTDWMIGODPSTO-HCWOZANHSA-N
• XLogP: 7.19
• TPSA: 64.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 18844503) is (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3nccs3)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The InChIKey is JQTDWMIGODPSTO-HCWOZANHSA-N. The full InChI is InChI=1S/C27H20ClN3O3S2/c1-33-23-15-19(9-12-22(23)34-17-18-7-10-20(28)11-8-18)16-24-25(32)31(21-5-3-2-4-6-21)27(36-24)30-26-29-13-14-35-26/h2-16H,17H2,1H3/b24-16-,30-27+.

What are the key properties of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 534.06 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).