(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

C25H20Cl2N2O3S — CID 137140558

About (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137140558) has the molecular formula C25H20Cl2N2O3S and a molecular weight of 499.42 g/mol. Its IUPAC name is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137140558
• Molecular Formula: C25H20Cl2N2O3S
• Molecular Weight: 499.42 g/mol
• Exact Mass: 498.06
• IUPAC Name: (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H20Cl2N2O3S/c1-15-3-7-19(27)13-20(15)28-25-29-24(30)23(33-25)12-17-6-10-21(22(11-17)31-2)32-14-16-4-8-18(26)9-5-16/h3-13H,14H2,1-2H3,(H,28,29,30)/b23-12-
• InChIKey: KXJCQYALQIWKTA-FMCGGJTJSA-N
• XLogP: 6.78
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.42
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 137140558) is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is KXJCQYALQIWKTA-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3S/c1-15-3-7-19(27)13-20(15)28-25-29-24(30)23(33-25)12-17-6-10-21(22(11-17)31-2)32-14-16-4-8-18(26)9-5-16/h3-13H,14H2,1-2H3,(H,28,29,30)/b23-12-.

What are the key properties of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 499.42 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137140558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).