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

C27H24Cl2N2O3S — CID 137020367

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

(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137020367) has the molecular formula C27H24Cl2N2O3S and a molecular weight of 527.47 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137020367
• Molecular Formula: C27H24Cl2N2O3S
• Molecular Weight: 527.47 g/mol
• Exact Mass: 526.09
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H24Cl2N2O3S/c1-3-17-7-11-21(12-8-17)30-27-31-26(32)24(35-27)15-19-13-22(29)25(23(14-19)33-4-2)34-16-18-5-9-20(28)10-6-18/h5-15H,3-4,16H2,1-2H3,(H,30,31,32)/b24-15-
• InChIKey: UFQAZBZGXGKPHJ-IWIPYMOSSA-N
• XLogP: 7.43
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	7.43
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-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137020367) is (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1.

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

The InChIKey is UFQAZBZGXGKPHJ-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3S/c1-3-17-7-11-21(12-8-17)30-27-31-26(32)24(35-27)15-19-13-22(29)25(23(14-19)33-4-2)34-16-18-5-9-20(28)10-6-18/h5-15H,3-4,16H2,1-2H3,(H,30,31,32)/b24-15-.

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

(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 527.47 g/mol, XLogP of 7.43, 8 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-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).