8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)

C25H24F6N4O7S2 — CID 155860184

About 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)

8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860184) has the molecular formula C25H24F6N4O7S2 and a molecular weight of 670.61 g/mol. Its IUPAC name is 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155860184
• Molecular Formula: C25H24F6N4O7S2
• Molecular Weight: 670.61 g/mol
• Exact Mass: 670.10
• IUPAC Name: 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1CC2Oc3ncccc3S(=O)(=O)N(Cc3ccccc3)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22N4O3S2.2C2HF3O2/c1-15-19(29-14-23-15)13-24-11-17-18(12-24)28-21-20(8-5-9-22-21)30(26,27)25(17)10-16-6-3-2-4-7-16;2*3-2(4,5)1(6)7/h2-9,14,17-18H,10-13H2,1H3;2*(H,6,7)
• InChIKey: RUZCRIJZTDOJPQ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 150.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.61
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155860184) is 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CC2Oc3ncccc3S(=O)(=O)N(Cc3ccccc3)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RUZCRIJZTDOJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2.2C2HF3O2/c1-15-19(29-14-23-15)13-24-11-17-18(12-24)28-21-20(8-5-9-22-21)30(26,27)25(17)10-16-6-3-2-4-7-16;2*3-2(4,5)1(6)7/h2-9,14,17-18H,10-13H2,1H3;2*(H,6,7).

What are the key properties of 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 670.61 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).