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

C27H25ClN2O4S — CID 135844371

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

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135844371) has the molecular formula C27H25ClN2O4S and a molecular weight of 509.03 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135844371
• Molecular Formula: C27H25ClN2O4S
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.12
• IUPAC Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)S1
• InChI: InChI=1S/C27H25ClN2O4S/c1-3-32-22-8-6-5-7-21(22)29-27-30-26(31)25(35-27)16-19-11-14-23(24(15-19)33-4-2)34-17-18-9-12-20(28)13-10-18/h5-16H,3-4,17H2,1-2H3,(H,29,30,31)/b25-16-
• InChIKey: YJRWPWSCMBWGRQ-XYGWBWBKSA-N
• XLogP: 6.61
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135844371) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)S1.

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

The InChIKey is YJRWPWSCMBWGRQ-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H25ClN2O4S/c1-3-32-22-8-6-5-7-21(22)29-27-30-26(31)25(35-27)16-19-11-14-23(24(15-19)33-4-2)34-17-18-9-12-20(28)13-10-18/h5-16H,3-4,17H2,1-2H3,(H,29,30,31)/b25-16-.

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

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 509.03 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135844371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).