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

C29H26F5N5O4S2 — CID 166535051

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

8-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166535051) has the molecular formula C29H26F5N5O4S2 and a molecular weight of 667.68 g/mol. Its IUPAC name is 8-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-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-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 166535051
• Molecular Formula: C29H26F5N5O4S2
• Molecular Weight: 667.68 g/mol
• Exact Mass: 667.13
• IUPAC Name: 8-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-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(-c5c(F)cc(F)c6sc(=O)[nH]c56)c(C(F)(F)F)cc24)SCC(OC(C)C)C3)CC1
• InChI: InChI=1S/C29H26F5N5O4S2/c1-4-19(40)37-5-7-38(8-6-37)26-15-9-16(29(32,33)34)20(21-17(30)10-18(31)24-22(21)35-28(42)45-24)25-23(15)39(27(41)36-26)11-14(12-44-25)43-13(2)3/h4,9-10,13-14H,1,5-8,11-12H2,2-3H3,(H,35,42)
• InChIKey: GLTHARZOMVWRKX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-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-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166535051) is 8-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-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-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-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-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-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(-c5c(F)cc(F)c6sc(=O)[nH]c56)c(C(F)(F)F)cc24)SCC(OC(C)C)C3)CC1.

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

The InChIKey is GLTHARZOMVWRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5N5O4S2/c1-4-19(40)37-5-7-38(8-6-37)26-15-9-16(29(32,33)34)20(21-17(30)10-18(31)24-22(21)35-28(42)45-24)25-23(15)39(27(41)36-26)11-14(12-44-25)43-13(2)3/h4,9-10,13-14H,1,5-8,11-12H2,2-3H3,(H,35,42).

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

8-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-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 667.68 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5,7-difluoro-2-oxo-3H-1,3-benzothiazol-4-yl)-12-propan-2-yloxy-4-(4-prop-2-enoylpiperazin-1-yl)-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 166535051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).