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

C24H21N3O9S4 — CID 59870536

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

3-[(6E)-6-[(1E)-1-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutan-2-ylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid (PubChem CID 59870536) has the molecular formula C24H21N3O9S4 and a molecular weight of 623.71 g/mol. Its IUPAC name is 3-[(6E)-6-[(1E)-1-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutan-2-ylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6E)-6-[(1E)-1-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutan-2-ylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid
• PubChem CID: 59870536
• Molecular Formula: C24H21N3O9S4
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.02
• IUPAC Name: 3-[(6E)-6-[(1E)-1-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutan-2-ylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid
• SMILES: CC(C)C(/C=c1/s/c(=C2\SC(=S)N(O)C2=O)n(CC(=O)O)c1=O)=C1\Sc2cc3c(cc2N1CCC(=O)O)OCO3
• InChI: InChI=1S/C24H21N3O9S4/c1-10(2)11(22-25(4-3-17(28)29)12-6-13-14(36-9-35-13)7-15(12)38-22)5-16-20(32)26(8-18(30)31)23(39-16)19-21(33)27(34)24(37)40-19/h5-7,10,34H,3-4,8-9H2,1-2H3,(H,28,29)(H,30,31)/b16-5+,22-11-,23-19-
• InChIKey: DLKCXXAEUXSUEW-CIMSKLLYSA-N
• XLogP: 1.82
• TPSA: 158.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	1.82
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(6E)-6-[(1E)-1-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutan-2-ylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid (CID 59870536) is 3-[(6E)-6-[(1E)-1-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutan-2-ylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid.

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

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

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

The InChIKey is DLKCXXAEUXSUEW-CIMSKLLYSA-N. The full InChI is InChI=1S/C24H21N3O9S4/c1-10(2)11(22-25(4-3-17(28)29)12-6-13-14(36-9-35-13)7-15(12)38-22)5-16-20(32)26(8-18(30)31)23(39-16)19-21(33)27(34)24(37)40-19/h5-7,10,34H,3-4,8-9H2,1-2H3,(H,28,29)(H,30,31)/b16-5+,22-11-,23-19-.

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

3-[(6E)-6-[(1E)-1-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutan-2-ylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid has a molecular weight of 623.71 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6E)-6-[(1E)-1-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutan-2-ylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid is sourced from PubChem (CID 59870536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).