4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C22H21N3O8S5 — CID 59870518

About 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 59870518) has the molecular formula C22H21N3O8S5 and a molecular weight of 615.76 g/mol. Its IUPAC name is 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 59870518
• Molecular Formula: C22H21N3O8S5
• Molecular Weight: 615.76 g/mol
• Exact Mass: 614.99
• IUPAC Name: 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• SMILES: CC(/C=C1\Sc2ccccc2N1CCCCS(=O)(=O)O)=c1\s/c(=C2/SC(=S)N(O)C2=O)n(/C=C\OO)c1=O
• InChI: InChI=1S/C22H21N3O8S5/c1-13(12-16-23(8-4-5-11-38(30,31)32)14-6-2-3-7-15(14)35-16)17-19(26)24(9-10-33-29)21(36-17)18-20(27)25(28)22(34)37-18/h2-3,6-7,9-10,12,28-29H,4-5,8,11H2,1H3,(H,30,31,32)/b10-9-,16-12-,17-13+,21-18+
• InChIKey: RMWQUBMUFJWPFR-YPWKPUJKSA-N
• XLogP: 2.48
• TPSA: 149.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 59870518) is 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is CC(/C=C1\Sc2ccccc2N1CCCCS(=O)(=O)O)=c1\s/c(=C2/SC(=S)N(O)C2=O)n(/C=C\OO)c1=O.

What is the InChIKey of 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The InChIKey is RMWQUBMUFJWPFR-YPWKPUJKSA-N. The full InChI is InChI=1S/C22H21N3O8S5/c1-13(12-16-23(8-4-5-11-38(30,31)32)14-6-2-3-7-15(14)35-16)17-19(26)24(9-10-33-29)21(36-17)18-20(27)25(28)22(34)37-18/h2-3,6-7,9-10,12,28-29H,4-5,8,11H2,1H3,(H,30,31,32)/b10-9-,16-12-,17-13+,21-18+.

What are the key properties of 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 615.76 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(2E)-2-[(2E)-3-[(Z)-2-hydroperoxyethenyl]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]propylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59870518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).