3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

C24H22N4O6S3 — CID 4046288

About 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid (PubChem CID 4046288) has the molecular formula C24H22N4O6S3 and a molecular weight of 558.66 g/mol. Its IUPAC name is 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
• PubChem CID: 4046288
• Molecular Formula: C24H22N4O6S3
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.07
• IUPAC Name: 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
• SMILES: CCn1c(=C2C(=O)N(c3cccc(S(=O)(=O)O)c3)N=C2C)sc(=C2Sc3ccc(OC)cc3N2C)c1=O
• InChI: InChI=1S/C24H22N4O6S3/c1-5-27-22(30)20(24-26(3)17-12-15(34-4)9-10-18(17)35-24)36-23(27)19-13(2)25-28(21(19)29)14-7-6-8-16(11-14)37(31,32)33/h6-12H,5H2,1-4H3,(H,31,32,33)
• InChIKey: AICDUGIIZOCRPG-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 121.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?

The IUPAC name of 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid (CID 4046288) is 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid.

What is the SMILES notation for 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?

The canonical SMILES for 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid is CCn1c(=C2C(=O)N(c3cccc(S(=O)(=O)O)c3)N=C2C)sc(=C2Sc3ccc(OC)cc3N2C)c1=O.

What is the InChIKey of 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?

The InChIKey is AICDUGIIZOCRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S3/c1-5-27-22(30)20(24-26(3)17-12-15(34-4)9-10-18(17)35-24)36-23(27)19-13(2)25-28(21(19)29)14-7-6-8-16(11-14)37(31,32)33/h6-12H,5H2,1-4H3,(H,31,32,33).

What are the key properties of 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?

3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid has a molecular weight of 558.66 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 4046288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).