3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C23H25N3O2S2 — CID 3796111

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

3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3796111) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 3796111
• Molecular Formula: C23H25N3O2S2
• Molecular Weight: 439.61 g/mol
• Exact Mass: 439.14
• IUPAC Name: 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=C2Sc3ccccc3N2CC)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C23H25N3O2S2/c1-4-6-15-26-21(27)20(22-25(5-2)18-9-7-8-10-19(18)29-22)30-23(26)24-16-11-13-17(28-3)14-12-16/h7-14H,4-6,15H2,1-3H3/b22-20?,24-23-
• InChIKey: UAVDEMZBOXQRKS-PBGZBGERSA-N
• XLogP: 5.86
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.61
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
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-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 3796111) is 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=C2Sc3ccccc3N2CC)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is UAVDEMZBOXQRKS-PBGZBGERSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-4-6-15-26-21(27)20(22-25(5-2)18-9-7-8-10-19(18)29-22)30-23(26)24-16-11-13-17(28-3)14-12-16/h7-14H,4-6,15H2,1-3H3/b22-20?,24-23-.

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

3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 439.61 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3796111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).