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

C28H25Br2ClN2O2S — CID 126085477

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

(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one (PubChem CID 126085477) has the molecular formula C28H25Br2ClN2O2S and a molecular weight of 648.85 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
• PubChem CID: 126085477
• Molecular Formula: C28H25Br2ClN2O2S
• Molecular Weight: 648.85 g/mol
• Exact Mass: 645.97
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2c(Br)cc(/C=C3\S/C(=N/c4ccc(Cl)cc4)N(CC(C)C)C3=O)cc2Br)cc1
• InChI: InChI=1S/C28H25Br2ClN2O2S/c1-17(2)15-33-27(34)25(36-28(33)32-22-10-8-21(31)9-11-22)14-20-12-23(29)26(24(30)13-20)35-16-19-6-4-18(3)5-7-19/h4-14,17H,15-16H2,1-3H3/b25-14-,32-28+
• InChIKey: JWZSEDBYKJRPQC-WLIDYHAZSA-N
• XLogP: 9.01
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one (CID 126085477) is (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one is Cc1ccc(COc2c(Br)cc(/C=C3\S/C(=N/c4ccc(Cl)cc4)N(CC(C)C)C3=O)cc2Br)cc1.

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

The InChIKey is JWZSEDBYKJRPQC-WLIDYHAZSA-N. The full InChI is InChI=1S/C28H25Br2ClN2O2S/c1-17(2)15-33-27(34)25(36-28(33)32-22-10-8-21(31)9-11-22)14-20-12-23(29)26(24(30)13-20)35-16-19-6-4-18(3)5-7-19/h4-14,17H,15-16H2,1-3H3/b25-14-,32-28+.

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

(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one has a molecular weight of 648.85 g/mol, XLogP of 9.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 126085477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).