8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C31H24F4N6O4S2 — CID 166535050

About 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166535050) has the molecular formula C31H24F4N6O4S2 and a molecular weight of 684.70 g/mol. Its IUPAC name is 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 166535050
• Molecular Formula: C31H24F4N6O4S2
• Molecular Weight: 684.70 g/mol
• Exact Mass: 684.12
• IUPAC Name: 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6sc(=O)[nH]c56)c(C(F)(F)F)cc24)SCC(Oc2ccncc2)C3)CC1
• InChI: InChI=1S/C31H24F4N6O4S2/c1-2-22(42)39-9-11-40(12-10-39)28-19-13-20(31(33,34)35)23(18-3-4-21(32)26-24(18)37-30(44)47-26)27-25(19)41(29(43)38-28)14-17(15-46-27)45-16-5-7-36-8-6-16/h2-8,13,17H,1,9-12,14-15H2,(H,37,44)
• InChIKey: FCYYKTMHUNDTDA-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166535050) is 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6sc(=O)[nH]c56)c(C(F)(F)F)cc24)SCC(Oc2ccncc2)C3)CC1.

What is the InChIKey of 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is FCYYKTMHUNDTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N6O4S2/c1-2-22(42)39-9-11-40(12-10-39)28-19-13-20(31(33,34)35)23(18-3-4-21(32)26-24(18)37-30(44)47-26)27-25(19)41(29(43)38-28)14-17(15-46-27)45-16-5-7-36-8-6-16/h2-8,13,17H,1,9-12,14-15H2,(H,37,44).

What are the key properties of 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 684.70 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(7-fluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 166535050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).