S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate

C24H29N3O2S2 — CID 143137343

About S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate

S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate (PubChem CID 143137343) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate.

Molecular Properties

• Compound Name: S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate
• PubChem CID: 143137343
• Molecular Formula: C24H29N3O2S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.17
• IUPAC Name: S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate
• SMILES: COc1ccc2nc(NCCc3ccc(/N=C(\C)SC(=O)CCC(C)C)cc3)sc2c1
• InChI: InChI=1S/C24H29N3O2S2/c1-16(2)5-12-23(28)30-17(3)26-19-8-6-18(7-9-19)13-14-25-24-27-21-11-10-20(29-4)15-22(21)31-24/h6-11,15-16H,5,12-14H2,1-4H3,(H,25,27)/b26-17+
• InChIKey: DYFPQQDMCYYNDG-YZSQISJMSA-N
• XLogP: 6.71
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate?

The IUPAC name of S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate (CID 143137343) is S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate.

What is the SMILES notation for S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate?

The canonical SMILES for S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate is COc1ccc2nc(NCCc3ccc(/N=C(\C)SC(=O)CCC(C)C)cc3)sc2c1.

What is the InChIKey of S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate?

The InChIKey is DYFPQQDMCYYNDG-YZSQISJMSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-16(2)5-12-23(28)30-17(3)26-19-8-6-18(7-9-19)13-14-25-24-27-21-11-10-20(29-4)15-22(21)31-24/h6-11,15-16H,5,12-14H2,1-4H3,(H,25,27)/b26-17+.

What are the key properties of S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate?

S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate has a molecular weight of 455.65 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate is sourced from PubChem (CID 143137343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).