methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C28H25BrN2O5S — CID 6207757

About methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6207757) has the molecular formula C28H25BrN2O5S and a molecular weight of 581.49 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 6207757
• Molecular Formula: C28H25BrN2O5S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.07
• IUPAC Name: methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)c(OCc4ccc(C)cc4)c(OC)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C28H25BrN2O5S/c1-17-5-7-18(8-6-17)16-36-25-22(29)13-19(14-23(25)34-3)15-24-26(32)31(2)28(37-24)30-21-11-9-20(10-12-21)27(33)35-4/h5-15H,16H2,1-4H3/b24-15-,30-28+
• InChIKey: LOYQUKFUBKRJSL-CCWWSCKISA-N
• XLogP: 6.37
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6207757) is methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)c(OCc4ccc(C)cc4)c(OC)c3)C(=O)N2C)cc1.

What is the InChIKey of methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is LOYQUKFUBKRJSL-CCWWSCKISA-N. The full InChI is InChI=1S/C28H25BrN2O5S/c1-17-5-7-18(8-6-17)16-36-25-22(29)13-19(14-23(25)34-3)15-24-26(32)31(2)28(37-24)30-21-11-9-20(10-12-21)27(33)35-4/h5-15H,16H2,1-4H3/b24-15-,30-28+.

What are the key properties of methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 581.49 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6207757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).