2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C24H26N4O8S6 — CID 59919324

About 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59919324) has the molecular formula C24H26N4O8S6 and a molecular weight of 690.89 g/mol. Its IUPAC name is 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59919324
• Molecular Formula: C24H26N4O8S6
• Molecular Weight: 690.89 g/mol
• Exact Mass: 690.01
• IUPAC Name: 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CC1=CSC(=CC(C)=c2s/c(=c3/s/c(=C4/SC(=S)N(C)C4=O)n(CC(=O)O)c3=O)n(C)c2=O)N1CCCCS(=O)(=O)O
• InChI: InChI=1S/C24H26N4O8S6/c1-12(9-14-27(13(2)11-38-14)7-5-6-8-42(34,35)36)16-19(31)25(3)22(39-16)18-21(33)28(10-15(29)30)23(40-18)17-20(32)26(4)24(37)41-17/h9,11H,5-8,10H2,1-4H3,(H,29,30)(H,34,35,36)/b14-9?,16-12?,22-18+,23-17+
• InChIKey: ZCXQQQBIMSJZDP-WTIBISLWSA-N
• XLogP: 1.23
• TPSA: 159.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.89
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 59919324) is 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CC1=CSC(=CC(C)=c2s/c(=c3/s/c(=C4/SC(=S)N(C)C4=O)n(CC(=O)O)c3=O)n(C)c2=O)N1CCCCS(=O)(=O)O.

What is the InChIKey of 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is ZCXQQQBIMSJZDP-WTIBISLWSA-N. The full InChI is InChI=1S/C24H26N4O8S6/c1-12(9-14-27(13(2)11-38-14)7-5-6-8-42(34,35)36)16-19(31)25(3)22(39-16)18-21(33)28(10-15(29)30)23(40-18)17-20(32)26(4)24(37)41-17/h9,11H,5-8,10H2,1-4H3,(H,29,30)(H,34,35,36)/b14-9?,16-12?,22-18+,23-17+.

What are the key properties of 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 690.89 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59919324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).