2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate

C25H23N3O6S4-2 — CID 59157150

About 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate

2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 59157150) has the molecular formula C25H23N3O6S4-2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 59157150
• Molecular Formula: C25H23N3O6S4-2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.05
• IUPAC Name: 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCC(/C=C1\Sc2cc(C)c(C)cc2N1CC)=c1\s/c(=C2/SC(=S)N(CC(=O)[O-])C2=O)n(CC(=O)[O-])c1=O
• InChI: InChI=1S/C25H25N3O6S4/c1-5-14(9-17-26(6-2)15-7-12(3)13(4)8-16(15)36-17)20-22(33)27(10-18(29)30)24(37-20)21-23(34)28(11-19(31)32)25(35)38-21/h7-9H,5-6,10-11H2,1-4H3,(H,29,30)(H,31,32)/p-2/b17-9-,20-14+,24-21+
• InChIKey: CQLMXSXGRHMXKQ-BTCJGYSBSA-L
• XLogP: 0.03
• TPSA: 125.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate (CID 59157150) is 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate is CCC(/C=C1\Sc2cc(C)c(C)cc2N1CC)=c1\s/c(=C2/SC(=S)N(CC(=O)[O-])C2=O)n(CC(=O)[O-])c1=O.

What is the InChIKey of 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is CQLMXSXGRHMXKQ-BTCJGYSBSA-L. The full InChI is InChI=1S/C25H25N3O6S4/c1-5-14(9-17-26(6-2)15-7-12(3)13(4)8-16(15)36-17)20-22(33)27(10-18(29)30)24(37-20)21-23(34)28(11-19(31)32)25(35)38-21/h7-9H,5-6,10-11H2,1-4H3,(H,29,30)(H,31,32)/p-2/b17-9-,20-14+,24-21+.

What are the key properties of 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate?

2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 589.74 g/mol, XLogP of 0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 59157150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).