4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C22H21BrN2O5S — CID 6207875

About 4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6207875) has the molecular formula C22H21BrN2O5S and a molecular weight of 505.39 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 6207875
• Molecular Formula: C22H21BrN2O5S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.04
• IUPAC Name: 4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1cc(OCC)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br
• InChI: InChI=1S/C22H21BrN2O5S/c1-4-29-17-12-18(30-5-2)16(23)10-14(17)11-19-20(26)25(3)22(31-19)24-15-8-6-13(7-9-15)21(27)28/h6-12H,4-5H2,1-3H3,(H,27,28)/b19-11-,24-22+
• InChIKey: ZQGWOUONSPLUEI-YVQDBNNVSA-N
• XLogP: 5.18
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	5.18
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 4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6207875) is 4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(OCC)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br.

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

The InChIKey is ZQGWOUONSPLUEI-YVQDBNNVSA-N. The full InChI is InChI=1S/C22H21BrN2O5S/c1-4-29-17-12-18(30-5-2)16(23)10-14(17)11-19-20(26)25(3)22(31-19)24-15-8-6-13(7-9-15)21(27)28/h6-12H,4-5H2,1-3H3,(H,27,28)/b19-11-,24-22+.

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

4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 505.39 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6207875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).