[2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate

C29H27BrN2O4S — CID 18531322

About [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate

[2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate (PubChem CID 18531322) has the molecular formula C29H27BrN2O4S and a molecular weight of 579.52 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate
• PubChem CID: 18531322
• Molecular Formula: C29H27BrN2O4S
• Molecular Weight: 579.52 g/mol
• Exact Mass: 578.09
• IUPAC Name: [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OC(C)=O
• InChI: InChI=1S/C29H27BrN2O4S/c1-16-7-9-22(11-18(16)3)31-29-32(23-10-8-17(2)19(4)12-23)28(34)26(37-29)15-21-13-24(30)27(36-20(5)33)25(14-21)35-6/h7-15H,1-6H3/b26-15-,31-29-
• InChIKey: UNVMVILCTJWIRD-ZLEOPLMGSA-N
• XLogP: 7.43
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate?

The IUPAC name of [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate (CID 18531322) is [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate.

What is the SMILES notation for [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate?

The canonical SMILES for [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate is COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OC(C)=O.

What is the InChIKey of [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate?

The InChIKey is UNVMVILCTJWIRD-ZLEOPLMGSA-N. The full InChI is InChI=1S/C29H27BrN2O4S/c1-16-7-9-22(11-18(16)3)31-29-32(23-10-8-17(2)19(4)12-23)28(34)26(37-29)15-21-13-24(30)27(36-20(5)33)25(14-21)35-6/h7-15H,1-6H3/b26-15-,31-29-.

What are the key properties of [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate?

[2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate has a molecular weight of 579.52 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 18531322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).