N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

C16H6F16N2OS — CID 3513689

About N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (PubChem CID 3513689) has the molecular formula C16H6F16N2OS and a molecular weight of 578.27 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
• PubChem CID: 3513689
• Molecular Formula: C16H6F16N2OS
• Molecular Weight: 578.27 g/mol
• Exact Mass: 577.99
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
• SMILES: O=C(Nc1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C16H6F16N2OS/c17-7(18)10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)8(35)34-9-33-5-3-1-2-4-6(5)36-9/h1-4,7H,(H,33,34,35)
• InChIKey: QOCKXEDEQKTGHC-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.27
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (CID 3513689) is N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is O=C(Nc1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

The InChIKey is QOCKXEDEQKTGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F16N2OS/c17-7(18)10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)8(35)34-9-33-5-3-1-2-4-6(5)36-9/h1-4,7H,(H,33,34,35).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide has a molecular weight of 578.27 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is sourced from PubChem (CID 3513689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).