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

C28H22ClN3O3S2 — CID 18845018

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

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18845018) has the molecular formula C28H22ClN3O3S2 and a molecular weight of 548.09 g/mol. Its IUPAC name is (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 18845018
• Molecular Formula: C28H22ClN3O3S2
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.08
• IUPAC Name: (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3nc(C)cs3)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H22ClN3O3S2/c1-18-17-36-27(30-18)31-28-32(22-6-4-3-5-7-22)26(33)25(37-28)15-20-10-13-23(24(14-20)34-2)35-16-19-8-11-21(29)12-9-19/h3-15,17H,16H2,1-2H3/b25-15-,31-28+
• InChIKey: URMNHYGGRYWSTI-FYDOWJRZSA-N
• XLogP: 7.50
• TPSA: 64.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	7.50
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]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one (CID 18845018) is (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3nc(C)cs3)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is URMNHYGGRYWSTI-FYDOWJRZSA-N. The full InChI is InChI=1S/C28H22ClN3O3S2/c1-18-17-36-27(30-18)31-28-32(22-6-4-3-5-7-22)26(33)25(37-28)15-20-10-13-23(24(14-20)34-2)35-16-19-8-11-21(29)12-9-19/h3-15,17H,16H2,1-2H3/b25-15-,31-28+.

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

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 548.09 g/mol, XLogP of 7.50, 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]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).