6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C45H34F8N12OS2 — CID 159519587

About 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 159519587) has the molecular formula C45H34F8N12OS2 and a molecular weight of 974.97 g/mol. Its IUPAC name is 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

• Compound Name: 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• PubChem CID: 159519587
• Molecular Formula: C45H34F8N12OS2
• Molecular Weight: 974.97 g/mol
• Exact Mass: 974.23
• IUPAC Name: 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• SMILES: FC(F)(F)c1cccc(-c2ncc3c(n2)N[C@H]2CCN3C2)c1.Nc1nc2ccc(F)cc2s1.O=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
• InChI: InChI=1S/C23H16F4N6OS.C15H13F3N4.C7H5FN2S/c24-14-4-5-16-18(9-14)35-21(29-16)31-22(34)33-15-6-7-32(11-15)17-10-28-19(30-20(17)33)12-2-1-3-13(8-12)23(25,26)27;16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;8-4-1-2-5-6(3-4)11-7(9)10-5/h1-5,8-10,15H,6-7,11H2,(H,29,31,34);1-3,6-7,11H,4-5,8H2,(H,19,20,21);1-3H,(H2,9,10)/t15-;11-;/m00./s1
• InChIKey: MBQDQWBUHMJCDI-IPTOZVTRSA-N
• XLogP: 10.73
• TPSA: 154.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.97
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The IUPAC name of 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 159519587) is 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

What is the SMILES notation for 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The canonical SMILES for 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is FC(F)(F)c1cccc(-c2ncc3c(n2)N[C@H]2CCN3C2)c1.Nc1nc2ccc(F)cc2s1.O=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.

What is the InChIKey of 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The InChIKey is MBQDQWBUHMJCDI-IPTOZVTRSA-N. The full InChI is InChI=1S/C23H16F4N6OS.C15H13F3N4.C7H5FN2S/c24-14-4-5-16-18(9-14)35-21(29-16)31-22(34)33-15-6-7-32(11-15)17-10-28-19(30-20(17)33)12-2-1-3-13(8-12)23(25,26)27;16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;8-4-1-2-5-6(3-4)11-7(9)10-5/h1-5,8-10,15H,6-7,11H2,(H,29,31,34);1-3,6-7,11H,4-5,8H2,(H,19,20,21);1-3H,(H2,9,10)/t15-;11-;/m00./s1.

What are the key properties of 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 974.97 g/mol, XLogP of 10.73, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1,3-benzothiazol-2-amine;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 159519587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).