methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate

C25H21BrN2O4S — CID 137043919

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

methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 137043919) has the molecular formula C25H21BrN2O4S and a molecular weight of 525.42 g/mol. Its IUPAC name is methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
• PubChem CID: 137043919
• Molecular Formula: C25H21BrN2O4S
• Molecular Weight: 525.42 g/mol
• Exact Mass: 524.04
• IUPAC Name: methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/c4cc(C)c(Br)c(C)c4)NC3=O)o2)c(C)c1
• InChI: InChI=1S/C25H21BrN2O4S/c1-13-9-16(24(30)31-4)5-7-19(13)20-8-6-18(32-20)12-21-23(29)28-25(33-21)27-17-10-14(2)22(26)15(3)11-17/h5-12H,1-4H3,(H,27,28,29)/b21-12-
• InChIKey: MEJUKGQTLKAYQQ-MTJSOVHGSA-N
• XLogP: 6.31
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate?

The IUPAC name of methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate (CID 137043919) is methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

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

The canonical SMILES for methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/c4cc(C)c(Br)c(C)c4)NC3=O)o2)c(C)c1.

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

The InChIKey is MEJUKGQTLKAYQQ-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H21BrN2O4S/c1-13-9-16(24(30)31-4)5-7-19(13)20-8-6-18(32-20)12-21-23(29)28-25(33-21)27-17-10-14(2)22(26)15(3)11-17/h5-12H,1-4H3,(H,27,28,29)/b21-12-.

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

methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 525.42 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 137043919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).