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

C27H22Br2Cl2N2O2S — CID 126089607

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

(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one (PubChem CID 126089607) has the molecular formula C27H22Br2Cl2N2O2S and a molecular weight of 669.27 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-chlorophenyl)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-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
• PubChem CID: 126089607
• Molecular Formula: C27H22Br2Cl2N2O2S
• Molecular Weight: 669.27 g/mol
• Exact Mass: 665.91
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
• SMILES: CC(C)CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C27H22Br2Cl2N2O2S/c1-16(2)14-33-26(34)24(36-27(33)32-21-9-7-20(31)8-10-21)13-18-11-22(28)25(23(29)12-18)35-15-17-3-5-19(30)6-4-17/h3-13,16H,14-15H2,1-2H3/b24-13-,32-27+
• InChIKey: SESIHSHHGZBSBX-VDGOXKQWSA-N
• XLogP: 9.36
• 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	669.27
LogP ≤ 5	9.36
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-chlorophenyl)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-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one (CID 126089607) is (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)S/C1=N/c1ccc(Cl)cc1.

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

The InChIKey is SESIHSHHGZBSBX-VDGOXKQWSA-N. The full InChI is InChI=1S/C27H22Br2Cl2N2O2S/c1-16(2)14-33-26(34)24(36-27(33)32-21-9-7-20(31)8-10-21)13-18-11-22(28)25(23(29)12-18)35-15-17-3-5-19(30)6-4-17/h3-13,16H,14-15H2,1-2H3/b24-13-,32-27+.

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

(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one has a molecular weight of 669.27 g/mol, XLogP of 9.36, 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-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 126089607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).