3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

C21H21N3O3S4 — CID 129440941

About 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (PubChem CID 129440941) has the molecular formula C21H21N3O3S4 and a molecular weight of 491.69 g/mol. Its IUPAC name is 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 129440941
• Molecular Formula: C21H21N3O3S4
• Molecular Weight: 491.69 g/mol
• Exact Mass: 491.05
• IUPAC Name: 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCN1/C(=C/C=c2sc(=C3SC(=S)N(C)C3=O)n(CC)c2=O)Sc2ccc(OC)cc21
• InChI: InChI=1S/C21H21N3O3S4/c1-5-23-13-11-12(27-4)7-8-14(13)29-16(23)10-9-15-18(25)24(6-2)20(30-15)17-19(26)22(3)21(28)31-17/h7-11H,5-6H2,1-4H3/b15-9?,16-10-,20-17?
• InChIKey: WNWKSAGEFJABLJ-NXNUOMNASA-N
• XLogP: 2.79
• TPSA: 54.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.69
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
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 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (CID 129440941) is 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is CCN1/C(=C/C=c2sc(=C3SC(=S)N(C)C3=O)n(CC)c2=O)Sc2ccc(OC)cc21.

What is the InChIKey of 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is WNWKSAGEFJABLJ-NXNUOMNASA-N. The full InChI is InChI=1S/C21H21N3O3S4/c1-5-23-13-11-12(27-4)7-8-14(13)29-16(23)10-9-15-18(25)24(6-2)20(30-15)17-19(26)22(3)21(28)31-17/h7-11H,5-6H2,1-4H3/b15-9?,16-10-,20-17?.

What are the key properties of 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 491.69 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 129440941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).