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

C35H29Cl2FN2O3S — CID 126094887

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126094887) has the molecular formula C35H29Cl2FN2O3S and a molecular weight of 647.60 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126094887
• Molecular Formula: C35H29Cl2FN2O3S
• Molecular Weight: 647.60 g/mol
• Exact Mass: 646.13
• IUPAC Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCc1ccccc1F
• InChI: InChI=1S/C35H29Cl2FN2O3S/c1-5-8-24-15-23(16-31(42-4)33(24)43-20-25-9-6-7-10-30(25)38)17-32-34(41)40(27-14-12-22(3)29(37)19-27)35(44-32)39-26-13-11-21(2)28(36)18-26/h5-7,9-19H,1,8,20H2,2-4H3/b32-17+,39-35-
• InChIKey: KGMSWVYYCRXDCB-IVADMTCHSA-N
• XLogP: 9.87
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one (CID 126094887) is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]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-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCc1ccccc1F.

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

The InChIKey is KGMSWVYYCRXDCB-IVADMTCHSA-N. The full InChI is InChI=1S/C35H29Cl2FN2O3S/c1-5-8-24-15-23(16-31(42-4)33(24)43-20-25-9-6-7-10-30(25)38)17-32-34(41)40(27-14-12-22(3)29(37)19-27)35(44-32)39-26-13-11-21(2)28(36)18-26/h5-7,9-19H,1,8,20H2,2-4H3/b32-17+,39-35-.

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 647.60 g/mol, XLogP of 9.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126094887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).