1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C25H36FNO4S — CID 143687358

About 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 143687358) has the molecular formula C25H36FNO4S and a molecular weight of 465.63 g/mol. Its IUPAC name is 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 143687358
• Molecular Formula: C25H36FNO4S
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.23
• IUPAC Name: 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: Cc1nc(/C=C(\F)C23CCOC(=O)CCC(C)(C)C(=O)CCC(C)CCCC2(C)O3)cs1
• InChI: InChI=1S/C25H36FNO4S/c1-17-7-6-11-24(5)25(31-24,20(26)15-19-16-32-18(2)27-19)13-14-30-22(29)10-12-23(3,4)21(28)9-8-17/h15-17H,6-14H2,1-5H3/b20-15-
• InChIKey: RKZBIPOOHQYUBL-HKWRFOASSA-N
• XLogP: 6.20
• TPSA: 68.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 143687358) is 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc(/C=C(\F)C23CCOC(=O)CCC(C)(C)C(=O)CCC(C)CCCC2(C)O3)cs1.

What is the InChIKey of 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is RKZBIPOOHQYUBL-HKWRFOASSA-N. The full InChI is InChI=1S/C25H36FNO4S/c1-17-7-6-11-24(5)25(31-24,20(26)15-19-16-32-18(2)27-19)13-14-30-22(29)10-12-23(3,4)21(28)9-8-17/h15-17H,6-14H2,1-5H3/b20-15-.

What are the key properties of 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 465.63 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 143687358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).