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

C32H27ClN2O3S — CID 21169835

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

(5E)-3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 21169835) has the molecular formula C32H27ClN2O3S and a molecular weight of 555.10 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 21169835
• Molecular Formula: C32H27ClN2O3S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.14
• IUPAC Name: (5E)-3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C32H27ClN2O3S/c1-2-37-29-19-25(15-18-28(29)38-22-24-13-16-26(33)17-14-24)20-30-31(36)35(21-23-9-5-3-6-10-23)32(39-30)34-27-11-7-4-8-12-27/h3-20H,2,21-22H2,1H3/b30-20+,34-32-
• InChIKey: POAOMGCJLCFMHA-HDSDKQTKSA-N
• XLogP: 8.12
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5E)-3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 21169835) is (5E)-3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is POAOMGCJLCFMHA-HDSDKQTKSA-N. The full InChI is InChI=1S/C32H27ClN2O3S/c1-2-37-29-19-25(15-18-28(29)38-22-24-13-16-26(33)17-14-24)20-30-31(36)35(21-23-9-5-3-6-10-23)32(39-30)34-27-11-7-4-8-12-27/h3-20H,2,21-22H2,1H3/b30-20+,34-32-.

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

(5E)-3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 555.10 g/mol, XLogP of 8.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 21169835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).