4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C25H19N3O3S2 — CID 87374375

About 4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 87374375) has the molecular formula C25H19N3O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 87374375
• Molecular Formula: C25H19N3O3S2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.09
• IUPAC Name: 4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CN1C(=C2S/C(=N\c3ccc(C(=O)O)cc3)N(Cc3ccccc3)C2=O)Sc2ccccc21
• InChI: InChI=1S/C25H19N3O3S2/c1-27-19-9-5-6-10-20(19)32-23(27)21-22(29)28(15-16-7-3-2-4-8-16)25(33-21)26-18-13-11-17(12-14-18)24(30)31/h2-14H,15H2,1H3,(H,30,31)/b23-21?,26-25-
• InChIKey: HVXUDOBOWHDPNV-UFMKNIBESA-N
• XLogP: 5.56
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	5.56
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-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 87374375) is 4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=C2S/C(=N\c3ccc(C(=O)O)cc3)N(Cc3ccccc3)C2=O)Sc2ccccc21.

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

The InChIKey is HVXUDOBOWHDPNV-UFMKNIBESA-N. The full InChI is InChI=1S/C25H19N3O3S2/c1-27-19-9-5-6-10-20(19)32-23(27)21-22(29)28(15-16-7-3-2-4-8-16)25(33-21)26-18-13-11-17(12-14-18)24(30)31/h2-14H,15H2,1H3,(H,30,31)/b23-21?,26-25-.

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

4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 473.58 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 87374375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).