2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C21H17N3O6S4 — CID 6438080

About 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-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-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6438080) has the molecular formula C21H17N3O6S4 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-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-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 6438080
• Molecular Formula: C21H17N3O6S4
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.00
• IUPAC Name: 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCN1/C(=C\C=c2\s/c(=C3/SC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)Sc2ccccc21
• InChI: InChI=1S/C21H17N3O6S4/c1-2-22-11-5-3-4-6-12(11)32-14(22)8-7-13-18(29)23(9-15(25)26)20(33-13)17-19(30)24(10-16(27)28)21(31)34-17/h3-8H,2,9-10H2,1H3,(H,25,26)(H,27,28)/b13-7+,14-8+,20-17+
• InChIKey: OIVXXGLSVHGVOJ-BOHMQVRCSA-N
• XLogP: 1.30
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-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-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 6438080) is 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-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-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-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-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCN1/C(=C\C=c2\s/c(=C3/SC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)Sc2ccccc21.

What is the InChIKey of 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is OIVXXGLSVHGVOJ-BOHMQVRCSA-N. The full InChI is InChI=1S/C21H17N3O6S4/c1-2-22-11-5-3-4-6-12(11)32-14(22)8-7-13-18(29)23(9-15(25)26)20(33-13)17-19(30)24(10-16(27)28)21(31)34-17/h3-8H,2,9-10H2,1H3,(H,25,26)(H,27,28)/b13-7+,14-8+,20-17+.

What are the key properties of 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-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-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 535.65 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6438080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).