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

C28H25BrCl2N2O3S — CID 126090210

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

(5E)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126090210) has the molecular formula C28H25BrCl2N2O3S and a molecular weight of 620.40 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126090210
• Molecular Formula: C28H25BrCl2N2O3S
• Molecular Weight: 620.40 g/mol
• Exact Mass: 618.01
• IUPAC Name: (5E)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C28H25BrCl2N2O3S/c1-5-10-36-26-21(29)11-18(12-24(26)35-4)13-25-27(34)33(20-9-7-17(3)23(31)15-20)28(37-25)32-19-8-6-16(2)22(30)14-19/h6-9,11-15H,5,10H2,1-4H3/b25-13+,32-28-
• InChIKey: WENGCJWGKFRMJS-PSCTZKQUSA-N
• XLogP: 8.98
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.40
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 126090210) is (5E)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)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-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is CCCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC.

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

The InChIKey is WENGCJWGKFRMJS-PSCTZKQUSA-N. The full InChI is InChI=1S/C28H25BrCl2N2O3S/c1-5-10-36-26-21(29)11-18(12-24(26)35-4)13-25-27(34)33(20-9-7-17(3)23(31)15-20)28(37-25)32-19-8-6-16(2)22(30)14-19/h6-9,11-15H,5,10H2,1-4H3/b25-13+,32-28-.

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

(5E)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 620.40 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126090210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).