3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C19H16N2O4S4 — CID 3336304

About 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 3336304) has the molecular formula C19H16N2O4S4 and a molecular weight of 464.62 g/mol. Its IUPAC name is 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 3336304
• Molecular Formula: C19H16N2O4S4
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.00
• IUPAC Name: 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: O=C1C(=C2Sc3ccccc3N2CCCS(=O)(=O)O)SC(=S)N1c1ccccc1
• InChI: InChI=1S/C19H16N2O4S4/c22-17-16(28-19(26)21(17)13-7-2-1-3-8-13)18-20(11-6-12-29(23,24)25)14-9-4-5-10-15(14)27-18/h1-5,7-10H,6,11-12H2,(H,23,24,25)
• InChIKey: UIJPWAAHRCPQHN-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 3336304) is 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is O=C1C(=C2Sc3ccccc3N2CCCS(=O)(=O)O)SC(=S)N1c1ccccc1.

What is the InChIKey of 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is UIJPWAAHRCPQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S4/c22-17-16(28-19(26)21(17)13-7-2-1-3-8-13)18-20(11-6-12-29(23,24)25)14-9-4-5-10-15(14)27-18/h1-5,7-10H,6,11-12H2,(H,23,24,25).

What are the key properties of 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 464.62 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 3336304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).