5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

C33H29ClN2O4S — CID 3957936

About 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3957936) has the molecular formula C33H29ClN2O4S and a molecular weight of 585.13 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 3957936
• Molecular Formula: C33H29ClN2O4S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.15
• IUPAC Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2S/C(=N\c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C33H29ClN2O4S/c1-3-39-30-19-24(15-18-29(30)40-22-25-9-7-8-12-28(25)34)20-31-32(37)36(21-23-13-16-27(38-2)17-14-23)33(41-31)35-26-10-5-4-6-11-26/h4-20H,3,21-22H2,1-2H3/b31-20?,35-33-
• InChIKey: CNGVMTZQMFLWFH-IKSLJDRTSA-N
• XLogP: 8.13
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
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 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 3957936) is 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N\c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is CNGVMTZQMFLWFH-IKSLJDRTSA-N. The full InChI is InChI=1S/C33H29ClN2O4S/c1-3-39-30-19-24(15-18-29(30)40-22-25-9-7-8-12-28(25)34)20-31-32(37)36(21-23-13-16-27(38-2)17-14-23)33(41-31)35-26-10-5-4-6-11-26/h4-20H,3,21-22H2,1-2H3/b31-20?,35-33-.

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

5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 585.13 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3957936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).