3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one

C24H25N3O2S2 — CID 4556066

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

3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 4556066) has the molecular formula C24H25N3O2S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 4556066
• Molecular Formula: C24H25N3O2S2
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.14
• IUPAC Name: 3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\c3ccc(O)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21
• InChI: InChI=1S/C24H25N3O2S2/c1-2-26-19-10-6-7-11-20(19)30-23(26)21-22(29)27(17-8-4-3-5-9-17)24(31-21)25-16-12-14-18(28)15-13-16/h6-7,10-15,17,28H,2-5,8-9H2,1H3/b23-21?,25-24-
• InChIKey: XGNWENKIWGBEDI-OJQMOGMSSA-N
• XLogP: 6.09
• TPSA: 56.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one (CID 4556066) is 3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\c3ccc(O)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21.

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

The InChIKey is XGNWENKIWGBEDI-OJQMOGMSSA-N. The full InChI is InChI=1S/C24H25N3O2S2/c1-2-26-19-10-6-7-11-20(19)30-23(26)21-22(29)27(17-8-4-3-5-9-17)24(31-21)25-16-12-14-18(28)15-13-16/h6-7,10-15,17,28H,2-5,8-9H2,1H3/b23-21?,25-24-.

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

3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 451.62 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4556066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).