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

C26H22Cl2N2O3S — CID 137071971

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

(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137071971) has the molecular formula C26H22Cl2N2O3S and a molecular weight of 513.45 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137071971
• Molecular Formula: C26H22Cl2N2O3S
• Molecular Weight: 513.45 g/mol
• Exact Mass: 512.07
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3cc(C)cc(C)c3)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H22Cl2N2O3S/c1-15-8-16(2)10-20(9-15)29-26-30-25(31)23(34-26)13-18-11-21(28)24(22(12-18)32-3)33-14-17-4-6-19(27)7-5-17/h4-13H,14H2,1-3H3,(H,29,30,31)/b23-13-
• InChIKey: RWBHZFXUSXHYHF-QRVIBDJDSA-N
• XLogP: 7.09
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137071971) is (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3cc(C)cc(C)c3)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1.

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

The InChIKey is RWBHZFXUSXHYHF-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3S/c1-15-8-16(2)10-20(9-15)29-26-30-25(31)23(34-26)13-18-11-21(28)24(22(12-18)32-3)33-14-17-4-6-19(27)7-5-17/h4-13H,14H2,1-3H3,(H,29,30,31)/b23-13-.

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

(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 513.45 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137071971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).