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

C27H25N3O10S4 — CID 59870537

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

2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[7-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59870537) has the molecular formula C27H25N3O10S4 and a molecular weight of 679.78 g/mol. Its IUPAC name is 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[7-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[7-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59870537
• Molecular Formula: C27H25N3O10S4
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.04
• IUPAC Name: 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[7-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCOC(=O)CN1/C(=C(\C=c2\s/c(=C3/SC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)C(C)C)Sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C27H25N3O10S4/c1-4-38-21(35)10-28-14-6-15-16(40-11-39-15)7-17(14)42-25(28)13(12(2)3)5-18-23(36)29(8-19(31)32)26(43-18)22-24(37)30(9-20(33)34)27(41)44-22/h5-7,12H,4,8-11H2,1-3H3,(H,31,32)(H,33,34)/b18-5+,25-13-,26-22+
• InChIKey: JADHQOXIJKNLAU-JKIUSDQXSA-N
• XLogP: 1.60
• TPSA: 164.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	1.60
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[7-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 59870537) is 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[7-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[7-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCOC(=O)CN1/C(=C(\C=c2\s/c(=C3/SC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)C(C)C)Sc2cc3c(cc21)OCO3.

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

The InChIKey is JADHQOXIJKNLAU-JKIUSDQXSA-N. The full InChI is InChI=1S/C27H25N3O10S4/c1-4-38-21(35)10-28-14-6-15-16(40-11-39-15)7-17(14)42-25(28)13(12(2)3)5-18-23(36)29(8-19(31)32)26(43-18)22-24(37)30(9-20(33)34)27(41)44-22/h5-7,12H,4,8-11H2,1-3H3,(H,31,32)(H,33,34)/b18-5+,25-13-,26-22+.

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

2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[7-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 679.78 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-[7-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59870537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).