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

C24H25N3O4S4 — CID 59600925

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

2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59600925) has the molecular formula C24H25N3O4S4 and a molecular weight of 547.75 g/mol. Its IUPAC name is 2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59600925
• Molecular Formula: C24H25N3O4S4
• Molecular Weight: 547.75 g/mol
• Exact Mass: 547.07
• IUPAC Name: 2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCN1/C(=C/C=c2/s/c(=C3\SC(=S)N(CC)C3=O)n(CC(=O)O)c2=O)Sc2ccc(C)cc21
• InChI: InChI=1S/C24H25N3O4S4/c1-4-6-11-26-15-12-14(3)7-8-16(15)33-18(26)10-9-17-21(30)27(13-19(28)29)23(34-17)20-22(31)25(5-2)24(32)35-20/h7-10,12H,4-6,11,13H2,1-3H3,(H,28,29)/b17-9+,18-10-,23-20-
• InChIKey: OLJVDKFJLWKIKW-RRTIKGSNSA-N
• XLogP: 3.33
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 59600925) is 2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCCCN1/C(=C/C=c2/s/c(=C3\SC(=S)N(CC)C3=O)n(CC(=O)O)c2=O)Sc2ccc(C)cc21.

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

The InChIKey is OLJVDKFJLWKIKW-RRTIKGSNSA-N. The full InChI is InChI=1S/C24H25N3O4S4/c1-4-6-11-26-15-12-14(3)7-8-16(15)33-18(26)10-9-17-21(30)27(13-19(28)29)23(34-17)20-22(31)25(5-2)24(32)35-20/h7-10,12H,4-6,11,13H2,1-3H3,(H,28,29)/b17-9+,18-10-,23-20-.

What are the key properties of 2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 547.75 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59600925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).