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

C29H24N6O11S5 — CID 59872422

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

2-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-(2,2-dicyano-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59872422) has the molecular formula C29H24N6O11S5 and a molecular weight of 792.88 g/mol. Its IUPAC name is 2-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-(2,2-dicyano-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-(2,2-dicyano-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59872422
• Molecular Formula: C29H24N6O11S5
• Molecular Weight: 792.88 g/mol
• Exact Mass: 792.01
• IUPAC Name: 2-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-(2,2-dicyano-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: COc1ccc2c(c1)N(CCCS(=O)(=O)O)/C(=C\C=c1/s/c(=c3/s/c(=C4/SC(C#N)(C#N)N(C)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)S2
• InChI: InChI=1S/C29H24N6O11S5/c1-32-25(41)23(50-29(32,13-30)14-31)28-35(12-21(38)39)26(42)22(49-28)27-34(11-20(36)37)24(40)18(48-27)6-7-19-33(8-3-9-51(43,44)45)16-10-15(46-2)4-5-17(16)47-19/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,36,37)(H,38,39)(H,43,44,45)/b18-6-,19-7+,27-22+,28-23+
• InChIKey: PGNPBUHBRPRNNV-AZYXBFGTSA-N
• XLogP: 0.17
• TPSA: 253.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.88
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-(2,2-dicyano-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 59872422) is 2-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-(2,2-dicyano-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-(2,2-dicyano-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is COc1ccc2c(c1)N(CCCS(=O)(=O)O)/C(=C\C=c1/s/c(=c3/s/c(=C4/SC(C#N)(C#N)N(C)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)S2.

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

The InChIKey is PGNPBUHBRPRNNV-AZYXBFGTSA-N. The full InChI is InChI=1S/C29H24N6O11S5/c1-32-25(41)23(50-29(32,13-30)14-31)28-35(12-21(38)39)26(42)22(49-28)27-34(11-20(36)37)24(40)18(48-27)6-7-19-33(8-3-9-51(43,44)45)16-10-15(46-2)4-5-17(16)47-19/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,36,37)(H,38,39)(H,43,44,45)/b18-6-,19-7+,27-22+,28-23+.

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

2-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-(2,2-dicyano-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 792.88 g/mol, XLogP of 0.17, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-(2,2-dicyano-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59872422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).