4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide

C24H30N2O2S2 — CID 121055339

About 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide

4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 121055339) has the molecular formula C24H30N2O2S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

• Compound Name: 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
• PubChem CID: 121055339
• Molecular Formula: C24H30N2O2S2
• Molecular Weight: 442.65 g/mol
• Exact Mass: 442.17
• IUPAC Name: 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
• SMILES: CCOCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C24H30N2O2S2/c1-4-28-13-12-26-21-16-18(2)15-19(3)23(21)30-24(26)25-22(27)11-8-14-29-17-20-9-6-5-7-10-20/h5-7,9-10,15-16H,4,8,11-14,17H2,1-3H3/b25-24-
• InChIKey: MGXKYEOMKODEAQ-IZHYLOQSSA-N
• XLogP: 5.50
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide?

The IUPAC name of 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide (CID 121055339) is 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide.

What is the SMILES notation for 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide?

The canonical SMILES for 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide is CCOCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2c(C)cc(C)cc21.

What is the InChIKey of 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide?

The InChIKey is MGXKYEOMKODEAQ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H30N2O2S2/c1-4-28-13-12-26-21-16-18(2)15-19(3)23(21)30-24(26)25-22(27)11-8-14-29-17-20-9-6-5-7-10-20/h5-7,9-10,15-16H,4,8,11-14,17H2,1-3H3/b25-24-.

What are the key properties of 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide?

4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 442.65 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 121055339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).