2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid

C25H23N3O11S5 — CID 59111818

About 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59111818) has the molecular formula C25H23N3O11S5 and a molecular weight of 701.80 g/mol. Its IUPAC name is 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59111818
• Molecular Formula: C25H23N3O11S5
• Molecular Weight: 701.80 g/mol
• Exact Mass: 700.99
• IUPAC Name: 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCC(C=C1Sc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3)=c1s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O
• InChI: InChI=1S/C25H23N3O11S5/c1-2-12(6-17-26(4-3-5-44(35,36)37)13-7-14-15(39-11-38-14)8-16(13)41-17)20-22(33)27(9-18(29)30)24(42-20)21-23(34)28(10-19(31)32)25(40)43-21/h6-8H,2-5,9-11H2,1H3,(H,29,30)(H,31,32)(H,35,36,37)/b17-6?,20-12?,24-21-
• InChIKey: MSNNCRGWAAYUAI-ICXHEPCKSA-N
• XLogP: 1.07
• TPSA: 192.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.80
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 59111818) is 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid is CCC(C=C1Sc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3)=c1s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O.

What is the InChIKey of 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is MSNNCRGWAAYUAI-ICXHEPCKSA-N. The full InChI is InChI=1S/C25H23N3O11S5/c1-2-12(6-17-26(4-3-5-44(35,36)37)13-7-14-15(39-11-38-14)8-16(13)41-17)20-22(33)27(9-18(29)30)24(42-20)21-23(34)28(10-19(31)32)25(40)43-21/h6-8H,2-5,9-11H2,1H3,(H,29,30)(H,31,32)(H,35,36,37)/b17-6?,20-12?,24-21-.

What are the key properties of 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 701.80 g/mol, XLogP of 1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59111818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).