3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid

C26H25N3O9S5 — CID 22895528

About 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid

3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 22895528) has the molecular formula C26H25N3O9S5 and a molecular weight of 683.83 g/mol. Its IUPAC name is 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 22895528
• Molecular Formula: C26H25N3O9S5
• Molecular Weight: 683.83 g/mol
• Exact Mass: 683.02
• IUPAC Name: 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CC(/C=C/C=C1/Sc2ccccc2N1CCCS(=O)(=O)O)=c1/s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CCC(=O)O)c1=O
• InChI: InChI=1S/C26H25N3O9S5/c1-15(6-4-9-18-27(11-5-13-43(36,37)38)16-7-2-3-8-17(16)40-18)21-23(34)28(12-10-19(30)31)25(41-21)22-24(35)29(14-20(32)33)26(39)42-22/h2-4,6-9H,5,10-14H2,1H3,(H,30,31)(H,32,33)(H,36,37,38)/b6-4+,18-9+,21-15-,25-22-
• InChIKey: FLEPGQWDDVJJOG-DAAQDVKNSA-N
• XLogP: 1.90
• TPSA: 174.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.83
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid (CID 22895528) is 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid is CC(/C=C/C=C1/Sc2ccccc2N1CCCS(=O)(=O)O)=c1/s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CCC(=O)O)c1=O.

What is the InChIKey of 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is FLEPGQWDDVJJOG-DAAQDVKNSA-N. The full InChI is InChI=1S/C26H25N3O9S5/c1-15(6-4-9-18-27(11-5-13-43(36,37)38)16-7-2-3-8-17(16)40-18)21-23(34)28(12-10-19(30)31)25(41-21)22-24(35)29(14-20(32)33)26(39)42-22/h2-4,6-9H,5,10-14H2,1H3,(H,30,31)(H,32,33)(H,36,37,38)/b6-4+,18-9+,21-15-,25-22-.

What are the key properties of 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid?

3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 683.83 g/mol, XLogP of 1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 22895528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).