4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

C22H24N2OS3 — CID 121055376

About 4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 121055376) has the molecular formula C22H24N2OS3 and a molecular weight of 428.65 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

• Compound Name: 4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
• PubChem CID: 121055376
• Molecular Formula: C22H24N2OS3
• Molecular Weight: 428.65 g/mol
• Exact Mass: 428.11
• IUPAC Name: 4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
• SMILES: C=CCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(SC)ccc21
• InChI: InChI=1S/C22H24N2OS3/c1-3-13-24-19-12-11-18(26-2)15-20(19)28-22(24)23-21(25)10-7-14-27-16-17-8-5-4-6-9-17/h3-6,8-9,11-12,15H,1,7,10,13-14,16H2,2H3/b23-22-
• InChIKey: OIAUKMGLLBWHEV-FCQUAONHSA-N
• XLogP: 5.75
• TPSA: 34.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?

The IUPAC name of 4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (CID 121055376) is 4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.

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

The canonical SMILES for 4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is C=CCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(SC)ccc21.

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

The InChIKey is OIAUKMGLLBWHEV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2OS3/c1-3-13-24-19-12-11-18(26-2)15-20(19)28-22(24)23-21(25)10-7-14-27-16-17-8-5-4-6-9-17/h3-6,8-9,11-12,15H,1,7,10,13-14,16H2,2H3/b23-22-.

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

4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 428.65 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 121055376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).