2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C28H24N4O11S4 — CID 173495205

About 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 173495205) has the molecular formula C28H24N4O11S4 and a molecular weight of 720.78 g/mol. Its IUPAC name is 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 173495205
• Molecular Formula: C28H24N4O11S4
• Molecular Weight: 720.78 g/mol
• Exact Mass: 720.03
• IUPAC Name: 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: C/C(C=C1Sc2cc(CO)c(C)cc2N1C)=c1\s/c(=c2/s/c(=C3/SC(=O)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)n(CC(=O)O)c1=O
• InChI: InChI=1S/C28H24N4O11S4/c1-11-4-14-15(6-13(11)10-33)44-16(29(14)3)5-12(2)20-23(40)30(7-17(34)35)26(45-20)21-24(41)31(8-18(36)37)27(46-21)22-25(42)32(9-19(38)39)28(43)47-22/h4-6,33H,7-10H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/b16-5?,20-12+,26-21+,27-22+
• InChIKey: VVPMHZNKHSQAIO-CWKUEDOGSA-N
• XLogP: 0.53
• TPSA: 216.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.78
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 173495205) is 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is C/C(C=C1Sc2cc(CO)c(C)cc2N1C)=c1\s/c(=c2/s/c(=C3/SC(=O)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)n(CC(=O)O)c1=O.

What is the InChIKey of 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is VVPMHZNKHSQAIO-CWKUEDOGSA-N. The full InChI is InChI=1S/C28H24N4O11S4/c1-11-4-14-15(6-13(11)10-33)44-16(29(14)3)5-12(2)20-23(40)30(7-17(34)35)26(45-20)21-24(41)31(8-18(36)37)27(46-21)22-25(42)32(9-19(38)39)28(43)47-22/h4-6,33H,7-10H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/b16-5?,20-12+,26-21+,27-22+.

What are the key properties of 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 720.78 g/mol, XLogP of 0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 173495205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).