3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol

C19H13F3N4O2S — CID 89097147

About 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol

3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol (PubChem CID 89097147) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol
• PubChem CID: 89097147
• Molecular Formula: C19H13F3N4O2S
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.07
• IUPAC Name: 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol
• SMILES: C=C(O)Cc1nnc(Cc2nc3ccc(-c4cccc(C(F)(F)F)n4)cc3s2)o1
• InChI: InChI=1S/C19H13F3N4O2S/c1-10(27)7-16-25-26-17(28-16)9-18-24-13-6-5-11(8-14(13)29-18)12-3-2-4-15(23-12)19(20,21)22/h2-6,8,27H,1,7,9H2
• InChIKey: UQCLCLDKRTUXEP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 84.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol?

The IUPAC name of 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol (CID 89097147) is 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol.

What is the SMILES notation for 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol?

The canonical SMILES for 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol is C=C(O)Cc1nnc(Cc2nc3ccc(-c4cccc(C(F)(F)F)n4)cc3s2)o1.

What is the InChIKey of 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol?

The InChIKey is UQCLCLDKRTUXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c1-10(27)7-16-25-26-17(28-16)9-18-24-13-6-5-11(8-14(13)29-18)12-3-2-4-15(23-12)19(20,21)22/h2-6,8,27H,1,7,9H2.

What are the key properties of 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol?

3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol has a molecular weight of 418.40 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]prop-1-en-2-ol is sourced from PubChem (CID 89097147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).