(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C31H21Br2Cl2FN2O2S — CID 126093172

About (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126093172) has the molecular formula C31H21Br2Cl2FN2O2S and a molecular weight of 735.30 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126093172
• Molecular Formula: C31H21Br2Cl2FN2O2S
• Molecular Weight: 735.30 g/mol
• Exact Mass: 731.91
• IUPAC Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\S/C(=C/c3cc(Br)c(OCc4ccc(F)cc4)c(Br)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C31H21Br2Cl2FN2O2S/c1-17-3-9-22(14-26(17)34)37-31-38(23-10-4-18(2)27(35)15-23)30(39)28(41-31)13-20-11-24(32)29(25(33)12-20)40-16-19-5-7-21(36)8-6-19/h3-15H,16H2,1-2H3/b28-13+,37-31-
• InChIKey: RTKNMRWUQAKALN-HHDUULGOSA-N
• XLogP: 10.66
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.30
LogP ≤ 5	10.66
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 (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126093172) is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C/c3cc(Br)c(OCc4ccc(F)cc4)c(Br)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl.

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

The InChIKey is RTKNMRWUQAKALN-HHDUULGOSA-N. The full InChI is InChI=1S/C31H21Br2Cl2FN2O2S/c1-17-3-9-22(14-26(17)34)37-31-38(23-10-4-18(2)27(35)15-23)30(39)28(41-31)13-20-11-24(32)29(25(33)12-20)40-16-19-5-7-21(36)8-6-19/h3-15H,16H2,1-2H3/b28-13+,37-31-.

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 735.30 g/mol, XLogP of 10.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126093172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).