5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C21H19N3O2S4 — CID 3557127

About 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3557127) has the molecular formula C21H19N3O2S4 and a molecular weight of 473.67 g/mol. Its IUPAC name is 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 3557127
• Molecular Formula: C21H19N3O2S4
• Molecular Weight: 473.67 g/mol
• Exact Mass: 473.04
• IUPAC Name: 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=c2sc(=C3Sc4ccccc4N3CC)c(=O)n2CC=C)SC1=S
• InChI: InChI=1S/C21H19N3O2S4/c1-4-11-23-17(25)15(19-22(6-3)13-9-7-8-10-14(13)28-19)29-20(23)16-18(26)24(12-5-2)21(27)30-16/h4-5,7-10H,1-2,6,11-12H2,3H3
• InChIKey: XLLWUIFVYIKEMO-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 45.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.67
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3557127) is 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=c2sc(=C3Sc4ccccc4N3CC)c(=O)n2CC=C)SC1=S.

What is the InChIKey of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is XLLWUIFVYIKEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S4/c1-4-11-23-17(25)15(19-22(6-3)13-9-7-8-10-14(13)28-19)29-20(23)16-18(26)24(12-5-2)21(27)30-16/h4-5,7-10H,1-2,6,11-12H2,3H3.

What are the key properties of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 473.67 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3557127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).