3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C22H21BrN2O4S — CID 126070102

About 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126070102) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126070102
• Molecular Formula: C22H21BrN2O4S
• Molecular Weight: 489.39 g/mol
• Exact Mass: 488.04
• IUPAC Name: 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(Br)c2)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C22H21BrN2O4S/c1-4-25-20(26)19(11-14-8-9-18(17(23)10-14)29-13(2)3)30-22(25)24-16-7-5-6-15(12-16)21(27)28/h5-13H,4H2,1-3H3,(H,27,28)/b19-11+,24-22-
• InChIKey: BJNSASLRVWZGBJ-MSBDOUPJSA-N
• XLogP: 5.56
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.39
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126070102) is 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(Br)c2)S/C1=N\c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is BJNSASLRVWZGBJ-MSBDOUPJSA-N. The full InChI is InChI=1S/C22H21BrN2O4S/c1-4-25-20(26)19(11-14-8-9-18(17(23)10-14)29-13(2)3)30-22(25)24-16-7-5-6-15(12-16)21(27)28/h5-13H,4H2,1-3H3,(H,27,28)/b19-11+,24-22-.

What are the key properties of 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 489.39 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126070102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).