2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate

C15H12N2O6S4-2 — CID 3728066

About 2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate

2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 3728066) has the molecular formula C15H12N2O6S4-2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 3728066
• Molecular Formula: C15H12N2O6S4-2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 443.96
• IUPAC Name: 2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
• SMILES: O=C([O-])CN1C(=O)C(=C2Sc3ccccc3N2CCCS(=O)(=O)[O-])SC1=S
• InChI: InChI=1S/C15H14N2O6S4/c18-11(19)8-17-13(20)12(26-15(17)24)14-16(6-3-7-27(21,22)23)9-4-1-2-5-10(9)25-14/h1-2,4-5H,3,6-8H2,(H,18,19)(H,21,22,23)/p-2
• InChIKey: WIJGQRQJXZNHFY-UHFFFAOYSA-L
• XLogP: 0.31
• TPSA: 120.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of 2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate (CID 3728066) is 2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for 2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)C(=C2Sc3ccccc3N2CCCS(=O)(=O)[O-])SC1=S.

What is the InChIKey of 2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate?

The InChIKey is WIJGQRQJXZNHFY-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H14N2O6S4/c18-11(19)8-17-13(20)12(26-15(17)24)14-16(6-3-7-27(21,22)23)9-4-1-2-5-10(9)25-14/h1-2,4-5H,3,6-8H2,(H,18,19)(H,21,22,23)/p-2.

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

2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 444.54 g/mol, XLogP of 0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3728066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).