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

C22H21BrN2O5S — CID 6208579

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

methyl 4-[[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6208579) has the molecular formula C22H21BrN2O5S and a molecular weight of 505.39 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 6208579
• Molecular Formula: C22H21BrN2O5S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.04
• IUPAC Name: methyl 4-[[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC
• InChI: InChI=1S/C22H21BrN2O5S/c1-5-30-19-16(23)10-13(11-17(19)28-3)12-18-20(26)25(2)22(31-18)24-15-8-6-14(7-9-15)21(27)29-4/h6-12H,5H2,1-4H3/b18-12-,24-22+
• InChIKey: DUVRQWYNHPZSRU-FRYIGISESA-N
• XLogP: 4.88
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	4.88
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-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6208579) is methyl 4-[[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC.

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

The InChIKey is DUVRQWYNHPZSRU-FRYIGISESA-N. The full InChI is InChI=1S/C22H21BrN2O5S/c1-5-30-19-16(23)10-13(11-17(19)28-3)12-18-20(26)25(2)22(31-18)24-15-8-6-14(7-9-15)21(27)29-4/h6-12H,5H2,1-4H3/b18-12-,24-22+.

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

methyl 4-[[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 505.39 g/mol, XLogP of 4.88, 6 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-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6208579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).