3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione

C29H38FNO5S — CID 142025425

About 3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione

3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione (PubChem CID 142025425) has the molecular formula C29H38FNO5S and a molecular weight of 531.69 g/mol. Its IUPAC name is 3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione.

Molecular Properties

• Compound Name: 3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
• PubChem CID: 142025425
• Molecular Formula: C29H38FNO5S
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.25
• IUPAC Name: 3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
• SMILES: Cc1nc(/C=C(\F)C2CC3(CC4=CO4)OC3(C)CCCC(C)CCC(=O)C3(CCC3)CCC(=O)O2)cs1
• InChI: InChI=1S/C29H38FNO5S/c1-19-6-4-10-27(3)29(36-27,15-22-17-34-22)16-24(23(30)14-21-18-37-20(2)31-21)35-26(33)9-13-28(11-5-12-28)25(32)8-7-19/h14,17-19,24H,4-13,15-16H2,1-3H3/b23-14-
• InChIKey: BHSWPUJZWOKTRF-UCQKPKSFSA-N
• XLogP: 6.97
• TPSA: 81.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione (CID 142025425) is 3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione.

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

The canonical SMILES for 3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione is Cc1nc(/C=C(\F)C2CC3(CC4=CO4)OC3(C)CCCC(C)CCC(=O)C3(CCC3)CCC(=O)O2)cs1.

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

The InChIKey is BHSWPUJZWOKTRF-UCQKPKSFSA-N. The full InChI is InChI=1S/C29H38FNO5S/c1-19-6-4-10-27(3)29(36-27,15-22-17-34-22)16-24(23(30)14-21-18-37-20(2)31-21)35-26(33)9-13-28(11-5-12-28)25(32)8-7-19/h14,17-19,24H,4-13,15-16H2,1-3H3/b23-14-.

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

3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione has a molecular weight of 531.69 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-12,16-dimethyl-1-(oxiren-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione is sourced from PubChem (CID 142025425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).