3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C24H27N3O3S2 — CID 3716436

About 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3716436) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3716436
• Molecular Formula: C24H27N3O3S2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.15
• IUPAC Name: 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(C(C)C)c(O)cc1C
• InChI: InChI=1S/C24H27N3O3S2/c1-7-27-22(29)21(23-26(5)18-11-15(30-6)8-9-20(18)31-23)32-24(27)25-17-12-16(13(2)3)19(28)10-14(17)4/h8-13,28H,7H2,1-6H3/b23-21?,25-24-
• InChIKey: WALKKTFYVSEAMR-OJQMOGMSSA-N
• XLogP: 5.83
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3716436) is 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(C(C)C)c(O)cc1C.

What is the InChIKey of 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is WALKKTFYVSEAMR-OJQMOGMSSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-7-27-22(29)21(23-26(5)18-11-15(30-6)8-9-20(18)31-23)32-24(27)25-17-12-16(13(2)3)19(28)10-14(17)4/h8-13,28H,7H2,1-6H3/b23-21?,25-24-.

What are the key properties of 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 469.63 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3716436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).