9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide

C28H38N2OS2 — CID 22633593

About 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide

9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide (PubChem CID 22633593) has the molecular formula C28H38N2OS2 and a molecular weight of 482.76 g/mol. Its IUPAC name is 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide.

Molecular Properties

• Compound Name: 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
• PubChem CID: 22633593
• Molecular Formula: C28H38N2OS2
• Molecular Weight: 482.76 g/mol
• Exact Mass: 482.24
• IUPAC Name: 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2ccccc2s1
• InChI: InChI=1S/C28H38N2OS2/c1-20(2)22-14-13-15-23(21(3)4)27(22)30-26(31)18-9-7-5-6-8-12-19-32-28-29-24-16-10-11-17-25(24)33-28/h10-11,13-17,20-21H,5-9,12,18-19H2,1-4H3,(H,30,31)
• InChIKey: RRRIHHOQSOHCOT-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.76
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide?

The IUPAC name of 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide (CID 22633593) is 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide.

What is the SMILES notation for 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide?

The canonical SMILES for 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2ccccc2s1.

What is the InChIKey of 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide?

The InChIKey is RRRIHHOQSOHCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2OS2/c1-20(2)22-14-13-15-23(21(3)4)27(22)30-26(31)18-9-7-5-6-8-12-19-32-28-29-24-16-10-11-17-25(24)33-28/h10-11,13-17,20-21H,5-9,12,18-19H2,1-4H3,(H,30,31).

What are the key properties of 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide?

9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide has a molecular weight of 482.76 g/mol, XLogP of 9.00, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide is sourced from PubChem (CID 22633593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).