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

C27H25ClN2O4S — CID 137119017

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

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137119017) 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-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137119017
• 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-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3cc(C)ccc3OC)NC2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H25ClN2O4S/c1-4-33-24-14-19(8-12-23(24)34-16-18-6-9-20(28)10-7-18)15-25-26(31)30-27(35-25)29-21-13-17(2)5-11-22(21)32-3/h5-15H,4,16H2,1-3H3,(H,29,30,31)/b25-15-
• InChIKey: UNFOYIPDDTWOJR-MYYYXRDXSA-N
• XLogP: 6.53
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	6.53
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-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137119017) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3cc(C)ccc3OC)NC2=O)ccc1OCc1ccc(Cl)cc1.

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

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

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

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 509.03 g/mol, XLogP of 6.53, 8 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-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137119017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).