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

C22H22N2O4S4 — CID 88802907

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

3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 88802907) has the molecular formula C22H22N2O4S4 and a molecular weight of 506.70 g/mol. Its IUPAC name is 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 88802907
• Molecular Formula: C22H22N2O4S4
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.05
• IUPAC Name: 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: CCN1C(=O)C(=C(C)C=C2Sc3ccc4ccccc4c3N2CCCS(=O)(=O)O)SC1=S
• InChI: InChI=1S/C22H22N2O4S4/c1-3-23-21(25)20(31-22(23)29)14(2)13-18-24(11-6-12-32(26,27)28)19-16-8-5-4-7-15(16)9-10-17(19)30-18/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,26,27,28)
• InChIKey: OYQLPDVOJPNZNB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	5.03
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-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 88802907) is 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CCN1C(=O)C(=C(C)C=C2Sc3ccc4ccccc4c3N2CCCS(=O)(=O)O)SC1=S.

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

The InChIKey is OYQLPDVOJPNZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S4/c1-3-23-21(25)20(31-22(23)29)14(2)13-18-24(11-6-12-32(26,27)28)19-16-8-5-4-7-15(16)9-10-17(19)30-18/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,26,27,28).

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

3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 506.70 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 88802907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).