(5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H24N2OS3 — CID 58690655

About (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58690655) has the molecular formula C24H24N2OS3 and a molecular weight of 452.67 g/mol. Its IUPAC name is (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 58690655
• Molecular Formula: C24H24N2OS3
• Molecular Weight: 452.67 g/mol
• Exact Mass: 452.11
• IUPAC Name: (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C1/SC(=S)N(CC)C1=O
• InChI: InChI=1S/C24H24N2OS3/c1-3-5-16-26-19(17-12-8-6-9-13-17)20(18-14-10-7-11-15-18)29-23(26)21-22(27)25(4-2)24(28)30-21/h6-15H,3-5,16H2,1-2H3/b23-21+
• InChIKey: ODLCVFQAQYRUCD-XTQSDGFTSA-N
• XLogP: 6.41
• TPSA: 23.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.67
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58690655) is (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C1/SC(=S)N(CC)C1=O.

What is the InChIKey of (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ODLCVFQAQYRUCD-XTQSDGFTSA-N. The full InChI is InChI=1S/C24H24N2OS3/c1-3-5-16-26-19(17-12-8-6-9-13-17)20(18-14-10-7-11-15-18)29-23(26)21-22(27)25(4-2)24(28)30-21/h6-15H,3-5,16H2,1-2H3/b23-21+.

What are the key properties of (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.67 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58690655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).