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

C28H27N5O9S4 — CID 72583552

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

2-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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 72583552) has the molecular formula C28H27N5O9S4 and a molecular weight of 705.82 g/mol. Its IUPAC name is 2-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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: 72583552
• Molecular Formula: C28H27N5O9S4
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.07
• IUPAC Name: 2-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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=C1Sc2ccccc2N1CCCS(=O)(=O)O)=C1SC(C2SC(=C(C#N)C#N)N(CC(=O)O)C2=O)N(CC(=O)O)C1=O
• InChI: InChI=1S/C28H27N5O9S4/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/h3-4,6-7,10,15,24,28H,5,8-9,13-14H2,1-2H3,(H,34,35)(H,36,37)(H,40,41,42)
• InChIKey: XSZKXMZEHBJXKF-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 220.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[3-methyl-1-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 72583552) is 2-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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=C1Sc2ccccc2N1CCCS(=O)(=O)O)=C1SC(C2SC(=C(C#N)C#N)N(CC(=O)O)C2=O)N(CC(=O)O)C1=O.

What is the InChIKey of 2-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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 XSZKXMZEHBJXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O9S4/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/h3-4,6-7,10,15,24,28H,5,8-9,13-14H2,1-2H3,(H,34,35)(H,36,37)(H,40,41,42).

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

2-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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 705.82 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(carboxymethyl)-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-5-yl]-5-[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 72583552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).