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

C30H22BrIN2O3S — CID 99679086

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 99679086) has the molecular formula C30H22BrIN2O3S and a molecular weight of 697.39 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 99679086
• Molecular Formula: C30H22BrIN2O3S
• Molecular Weight: 697.39 g/mol
• Exact Mass: 695.96
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(I)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C30H22BrIN2O3S/c1-36-26-17-21(16-25(32)28(26)37-19-20-12-14-22(31)15-13-20)18-27-29(35)34(24-10-6-3-7-11-24)30(38-27)33-23-8-4-2-5-9-23/h2-18H,19H2,1H3/b27-18-,33-30-
• InChIKey: OMRKCOLNZXWZFW-WPCHCFLKSA-N
• XLogP: 8.45
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.39
LogP ≤ 5	8.45
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-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 99679086) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(/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-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is OMRKCOLNZXWZFW-WPCHCFLKSA-N. The full InChI is InChI=1S/C30H22BrIN2O3S/c1-36-26-17-21(16-25(32)28(26)37-19-20-12-14-22(31)15-13-20)18-27-29(35)34(24-10-6-3-7-11-24)30(38-27)33-23-8-4-2-5-9-23/h2-18H,19H2,1H3/b27-18-,33-30-.

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 697.39 g/mol, XLogP of 8.45, 7 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-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 99679086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).