4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide

C22H26N2O2S3 — CID 42523658

About 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide

4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 42523658) has the molecular formula C22H26N2O2S3 and a molecular weight of 446.66 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

• Compound Name: 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
• PubChem CID: 42523658
• Molecular Formula: C22H26N2O2S3
• Molecular Weight: 446.66 g/mol
• Exact Mass: 446.12
• IUPAC Name: 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
• SMILES: COCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(SC)ccc21
• InChI: InChI=1S/C22H26N2O2S3/c1-26-13-12-24-19-11-10-18(27-2)15-20(19)29-22(24)23-21(25)9-6-14-28-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14,16H2,1-2H3/b23-22-
• InChIKey: WRQZWTLSMBHVOW-FCQUAONHSA-N
• XLogP: 5.21
• TPSA: 43.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide?

The IUPAC name of 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide (CID 42523658) is 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide.

What is the SMILES notation for 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide?

The canonical SMILES for 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide is COCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(SC)ccc21.

What is the InChIKey of 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide?

The InChIKey is WRQZWTLSMBHVOW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O2S3/c1-26-13-12-24-19-11-10-18(27-2)15-20(19)29-22(24)23-21(25)9-6-14-28-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14,16H2,1-2H3/b23-22-.

What are the key properties of 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide?

4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 446.66 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 42523658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).