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

C31H22Cl3FN2O2S — CID 126089968

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

(5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126089968) has the molecular formula C31H22Cl3FN2O2S and a molecular weight of 611.95 g/mol. Its IUPAC name is (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126089968
• Molecular Formula: C31H22Cl3FN2O2S
• Molecular Weight: 611.95 g/mol
• Exact Mass: 610.05
• IUPAC Name: (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\S/C(=C/c3cc(Cl)ccc3OCc3ccc(F)cc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C31H22Cl3FN2O2S/c1-18-3-10-24(15-26(18)33)36-31-37(25-11-4-19(2)27(34)16-25)30(38)29(40-31)14-21-13-22(32)7-12-28(21)39-17-20-5-8-23(35)9-6-20/h3-16H,17H2,1-2H3/b29-14+,36-31-
• InChIKey: TUQLFJBVXBFMJG-QZAZKQSASA-N
• XLogP: 9.79
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.95
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 126089968) is (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C/c3cc(Cl)ccc3OCc3ccc(F)cc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl.

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

The InChIKey is TUQLFJBVXBFMJG-QZAZKQSASA-N. The full InChI is InChI=1S/C31H22Cl3FN2O2S/c1-18-3-10-24(15-26(18)33)36-31-37(25-11-4-19(2)27(34)16-25)30(38)29(40-31)14-21-13-22(32)7-12-28(21)39-17-20-5-8-23(35)9-6-20/h3-16H,17H2,1-2H3/b29-14+,36-31-.

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

(5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 611.95 g/mol, XLogP of 9.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126089968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).