(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C31H24BrIN2O3S — CID 99664085

About (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 99664085) has the molecular formula C31H24BrIN2O3S and a molecular weight of 711.42 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 99664085
• Molecular Formula: C31H24BrIN2O3S
• Molecular Weight: 711.42 g/mol
• Exact Mass: 709.97
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(I)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C31H24BrIN2O3S/c1-2-37-27-18-22(17-26(33)29(27)38-20-21-13-15-23(32)16-14-21)19-28-30(36)35(25-11-7-4-8-12-25)31(39-28)34-24-9-5-3-6-10-24/h3-19H,2,20H2,1H3/b28-19-,34-31-
• InChIKey: GZPQSGUWGQICEB-AJTBBRNYSA-N
• XLogP: 8.84
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.42
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 99664085) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(I)c1OCc1ccc(Br)cc1.

What is the InChIKey of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is GZPQSGUWGQICEB-AJTBBRNYSA-N. The full InChI is InChI=1S/C31H24BrIN2O3S/c1-2-37-27-18-22(17-26(33)29(27)38-20-21-13-15-23(32)16-14-21)19-28-30(36)35(25-11-7-4-8-12-25)31(39-28)34-24-9-5-3-6-10-24/h3-19H,2,20H2,1H3/b28-19-,34-31-.

What are the key properties of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 711.42 g/mol, XLogP of 8.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 99664085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).