2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C24H28N4O2S2 — CID 3802595

About 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3802595) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3802595
• Molecular Formula: C24H28N4O2S2
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.17
• IUPAC Name: 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=c2sc(=C3C(=O)N(C4CCCCC4)N=C3C)n(CC)c2=O)Sc2ccccc21
• InChI: InChI=1S/C24H28N4O2S2/c1-4-26-17-13-9-10-14-18(17)31-24(26)20-22(30)27(5-2)23(32-20)19-15(3)25-28(21(19)29)16-11-7-6-8-12-16/h9-10,13-14,16H,4-8,11-12H2,1-3H3
• InChIKey: JKQRRMUOQSFWTI-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 57.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3802595) is 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=c2sc(=C3C(=O)N(C4CCCCC4)N=C3C)n(CC)c2=O)Sc2ccccc21.

What is the InChIKey of 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is JKQRRMUOQSFWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S2/c1-4-26-17-13-9-10-14-18(17)31-24(26)20-22(30)27(5-2)23(32-20)19-15(3)25-28(21(19)29)16-11-7-6-8-12-16/h9-10,13-14,16H,4-8,11-12H2,1-3H3.

What are the key properties of 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 468.65 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3802595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).