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

C26H22Cl2N2O3S — CID 137162601

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

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137162601) has the molecular formula C26H22Cl2N2O3S and a molecular weight of 513.45 g/mol. Its IUPAC name is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137162601
• Molecular Formula: C26H22Cl2N2O3S
• Molecular Weight: 513.45 g/mol
• Exact Mass: 512.07
• IUPAC Name: (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H22Cl2N2O3S/c1-3-32-23-12-18(7-11-22(23)33-15-17-5-9-19(27)10-6-17)13-24-25(31)30-26(34-24)29-21-14-20(28)8-4-16(21)2/h4-14H,3,15H2,1-2H3,(H,29,30,31)/b24-13-
• InChIKey: GVBZHFSEPPFEHH-CFRMEGHHSA-N
• XLogP: 7.17
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	7.17
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-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 137162601) is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]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-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/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-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is GVBZHFSEPPFEHH-CFRMEGHHSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3S/c1-3-32-23-12-18(7-11-22(23)33-15-17-5-9-19(27)10-6-17)13-24-25(31)30-26(34-24)29-21-14-20(28)8-4-16(21)2/h4-14H,3,15H2,1-2H3,(H,29,30,31)/b24-13-.

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

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 513.45 g/mol, XLogP of 7.17, 7 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-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137162601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).