(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

C34H31BrN2O3S — CID 6086148

About (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6086148) has the molecular formula C34H31BrN2O3S and a molecular weight of 627.60 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 6086148
• Molecular Formula: C34H31BrN2O3S
• Molecular Weight: 627.60 g/mol
• Exact Mass: 626.12
• IUPAC Name: (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C34H31BrN2O3S/c1-21-11-13-27(15-23(21)3)36-34-37(28-14-12-22(2)24(4)16-28)33(38)31(41-34)19-26-17-29(35)32(30(18-26)39-5)40-20-25-9-7-6-8-10-25/h6-19H,20H2,1-5H3/b31-19+,36-34-
• InChIKey: IUEXHKMSHSGQAE-XYZRDNETSA-N
• XLogP: 9.08
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.60
LogP ≤ 5	9.08
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-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 6086148) is (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCc1ccccc1.

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

The InChIKey is IUEXHKMSHSGQAE-XYZRDNETSA-N. The full InChI is InChI=1S/C34H31BrN2O3S/c1-21-11-13-27(15-23(21)3)36-34-37(28-14-12-22(2)24(4)16-28)33(38)31(41-34)19-26-17-29(35)32(30(18-26)39-5)40-20-25-9-7-6-8-10-25/h6-19H,20H2,1-5H3/b31-19+,36-34-.

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

(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 627.60 g/mol, XLogP of 9.08, 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-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6086148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).