[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate

C25H19BrN2O4S — CID 137099979

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

[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 137099979) has the molecular formula C25H19BrN2O4S and a molecular weight of 523.41 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 137099979
• Molecular Formula: C25H19BrN2O4S
• Molecular Weight: 523.41 g/mol
• Exact Mass: 522.02
• IUPAC Name: [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)ccc3OC(=O)c3ccc(C)cc3)S2)cc1
• InChI: InChI=1S/C25H19BrN2O4S/c1-15-3-5-16(6-4-15)24(30)32-21-12-7-18(26)13-17(21)14-22-23(29)28-25(33-22)27-19-8-10-20(31-2)11-9-19/h3-14H,1-2H3,(H,27,28,29)/b22-14-
• InChIKey: LQRIZOYPLUJJLT-HMAPJEAMSA-N
• XLogP: 5.88
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	5.88
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate (CID 137099979) is [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate is COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)ccc3OC(=O)c3ccc(C)cc3)S2)cc1.

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

The InChIKey is LQRIZOYPLUJJLT-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H19BrN2O4S/c1-15-3-5-16(6-4-15)24(30)32-21-12-7-18(26)13-17(21)14-22-23(29)28-25(33-22)27-19-8-10-20(31-2)11-9-19/h3-14H,1-2H3,(H,27,28,29)/b22-14-.

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

[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 523.41 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 137099979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).