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

C21H19BrN2O4S — CID 137020797

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

methyl 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 137020797) has the molecular formula C21H19BrN2O4S and a molecular weight of 475.36 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 137020797
• Molecular Formula: C21H19BrN2O4S
• Molecular Weight: 475.36 g/mol
• Exact Mass: 474.02
• IUPAC Name: methyl 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)cc1
• InChI: InChI=1S/C21H19BrN2O4S/c1-12-8-15(9-13(2)19(12)22)23-21-24-20(26)17(29-21)10-14-4-6-16(7-5-14)28-11-18(25)27-3/h4-10H,11H2,1-3H3,(H,23,24,26)/b17-10-
• InChIKey: ABLXAYUAJXHBGR-YVLHZVERSA-N
• XLogP: 4.51
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.36
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 137020797) is methyl 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)cc1.

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

The InChIKey is ABLXAYUAJXHBGR-YVLHZVERSA-N. The full InChI is InChI=1S/C21H19BrN2O4S/c1-12-8-15(9-13(2)19(12)22)23-21-24-20(26)17(29-21)10-14-4-6-16(7-5-14)28-11-18(25)27-3/h4-10H,11H2,1-3H3,(H,23,24,26)/b17-10-.

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

methyl 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 475.36 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 137020797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).