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

C26H23N3O10S4 — CID 59015535

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

3-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid (PubChem CID 59015535) has the molecular formula C26H23N3O10S4 and a molecular weight of 665.75 g/mol. Its IUPAC name is 3-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid
• PubChem CID: 59015535
• Molecular Formula: C26H23N3O10S4
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.03
• IUPAC Name: 3-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid
• SMILES: CC(C)C(/C=C1\Sc2cc3c(cc2N1CCC(=O)O)OCO3)=c1\s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O
• InChI: InChI=1S/C26H23N3O10S4/c1-11(2)12(5-17-27(4-3-18(30)31)13-6-14-15(39-10-38-14)7-16(13)41-17)21-23(36)28(8-19(32)33)25(42-21)22-24(37)29(9-20(34)35)26(40)43-22/h5-7,11H,3-4,8-10H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/b17-5-,21-12-,25-22-
• InChIKey: YDTVZZQDIXPKOH-OXHDJCRTSA-N
• XLogP: 1.51
• TPSA: 175.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid?

The IUPAC name of 3-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid (CID 59015535) is 3-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid.

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

The canonical SMILES for 3-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid is CC(C)C(/C=C1\Sc2cc3c(cc2N1CCC(=O)O)OCO3)=c1\s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O.

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

The InChIKey is YDTVZZQDIXPKOH-OXHDJCRTSA-N. The full InChI is InChI=1S/C26H23N3O10S4/c1-11(2)12(5-17-27(4-3-18(30)31)13-6-14-15(39-10-38-14)7-16(13)41-17)21-23(36)28(8-19(32)33)25(42-21)22-24(37)29(9-20(34)35)26(40)43-22/h5-7,11H,3-4,8-10H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/b17-5-,21-12-,25-22-.

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

3-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid has a molecular weight of 665.75 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid is sourced from PubChem (CID 59015535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).