2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C28H25N5O9S4 — CID 59870528

About 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59870528) has the molecular formula C28H25N5O9S4 and a molecular weight of 703.80 g/mol. Its IUPAC name is 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59870528
• Molecular Formula: C28H25N5O9S4
• Molecular Weight: 703.80 g/mol
• Exact Mass: 703.05
• IUPAC Name: 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CC(C)C(/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O)=c1\s/c(=c2\sc(=C(C#N)C#N)n(CC(=O)O)c2=O)n(CC(=O)O)c1=O
• InChI: InChI=1S/C28H25N5O9S4/c1-15(2)17(10-20-31(8-5-9-46(40,41)42)18-6-3-4-7-19(18)43-20)23-25(38)33(14-22(36)37)28(44-23)24-26(39)32(13-21(34)35)27(45-24)16(11-29)12-30/h3-4,6-7,10,15H,5,8-9,13-14H2,1-2H3,(H,34,35)(H,36,37)(H,40,41,42)/b20-10-,23-17-,28-24-
• InChIKey: FICDEPGCLQBGPB-BTLIYMEGSA-N
• XLogP: 1.33
• TPSA: 223.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.80
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 59870528) is 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CC(C)C(/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O)=c1\s/c(=c2\sc(=C(C#N)C#N)n(CC(=O)O)c2=O)n(CC(=O)O)c1=O.

What is the InChIKey of 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is FICDEPGCLQBGPB-BTLIYMEGSA-N. The full InChI is InChI=1S/C28H25N5O9S4/c1-15(2)17(10-20-31(8-5-9-46(40,41)42)18-6-3-4-7-19(18)43-20)23-25(38)33(14-22(36)37)28(44-23)24-26(39)32(13-21(34)35)27(45-24)16(11-29)12-30/h3-4,6-7,10,15H,5,8-9,13-14H2,1-2H3,(H,34,35)(H,36,37)(H,40,41,42)/b20-10-,23-17-,28-24-.

What are the key properties of 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 703.80 g/mol, XLogP of 1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5E)-2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59870528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).