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

C34H30Br2N2O3S — CID 6524187

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

(5Z)-5-[(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6524187) has the molecular formula C34H30Br2N2O3S and a molecular weight of 706.50 g/mol. Its IUPAC name is (5Z)-5-[(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 6524187
• Molecular Formula: C34H30Br2N2O3S
• Molecular Weight: 706.50 g/mol
• Exact Mass: 704.03
• IUPAC Name: (5Z)-5-[(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c(Br)c(Br)c1OCc1ccccc1
• InChI: InChI=1S/C34H30Br2N2O3S/c1-20-11-9-15-26(22(20)3)37-34-38(27-16-10-12-21(2)23(27)4)33(39)29(42-34)18-25-17-28(40-5)32(31(36)30(25)35)41-19-24-13-7-6-8-14-24/h6-18H,19H2,1-5H3/b29-18-,37-34-
• InChIKey: KQIBVZOBGIXMRD-XOXQHGIQSA-N
• XLogP: 9.84
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.50
LogP ≤ 5	9.84
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 (5Z)-5-[(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 6524187) is (5Z)-5-[(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c(Br)c(Br)c1OCc1ccccc1.

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

The InChIKey is KQIBVZOBGIXMRD-XOXQHGIQSA-N. The full InChI is InChI=1S/C34H30Br2N2O3S/c1-20-11-9-15-26(22(20)3)37-34-38(27-16-10-12-21(2)23(27)4)33(39)29(42-34)18-25-17-28(40-5)32(31(36)30(25)35)41-19-24-13-7-6-8-14-24/h6-18H,19H2,1-5H3/b29-18-,37-34-.

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

(5Z)-5-[(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 706.50 g/mol, XLogP of 9.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6524187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).