N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide

C19H9F4N3OS — CID 112772707

About N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide (PubChem CID 112772707) has the molecular formula C19H9F4N3OS and a molecular weight of 403.36 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide
• PubChem CID: 112772707
• Molecular Formula: C19H9F4N3OS
• Molecular Weight: 403.36 g/mol
• Exact Mass: 403.04
• IUPAC Name: N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide
• SMILES: O=C(Nc1ccc(-c2nc3ccccc3s2)cn1)c1cc(F)c(F)c(F)c1F
• InChI: InChI=1S/C19H9F4N3OS/c20-11-7-10(15(21)17(23)16(11)22)18(27)26-14-6-5-9(8-24-14)19-25-12-3-1-2-4-13(12)28-19/h1-8H,(H,24,26,27)
• InChIKey: RUESWDSKLQNXSG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.36
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide?

The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide (CID 112772707) is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide.

What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide?

The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cn1)c1cc(F)c(F)c(F)c1F.

What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide?

The InChIKey is RUESWDSKLQNXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F4N3OS/c20-11-7-10(15(21)17(23)16(11)22)18(27)26-14-6-5-9(8-24-14)19-25-12-3-1-2-4-13(12)28-19/h1-8H,(H,24,26,27).

What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide?

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide has a molecular weight of 403.36 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide is sourced from PubChem (CID 112772707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).