methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate

C25H26FNO5S — CID 118225270

IUPACmethyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc(CN3SC(c4ccccc4)C(=O)C(=O)C3C)c(F)c2)CCOCC1
InChIInChI=1S/C25H26FNO5S/c1-16-21(28)22(29)23(17-6-4-3-5-7-17)33-27(16)15-18-8-9-19(14-20(18)26)25(24(30)31-2)10-12-32-13-11-25/h3-9,14,16,23H,10-13,15H2,1-2H3
InChIKeyJQRPVEFOOBOALA-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.78
Rot. Bonds5

About methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate

methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate (PubChem CID 118225270) has the molecular formula C25H26FNO5S and a molecular weight of 471.55 g/mol. Its IUPAC name is methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate
PubChem CID118225270
Molecular FormulaC25H26FNO5S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Namemethyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc(CN3SC(c4ccccc4)C(=O)C(=O)C3C)c(F)c2)CCOCC1
InChIInChI=1S/C25H26FNO5S/c1-16-21(28)22(29)23(17-6-4-3-5-7-17)33-27(16)15-18-8-9-19(14-20(18)26)25(24(30)31-2)10-12-32-13-11-25/h3-9,14,16,23H,10-13,15H2,1-2H3
InChIKeyJQRPVEFOOBOALA-UHFFFAOYSA-N
XLogP3.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate (CID 118225270) is methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate is COC(=O)C1(c2ccc(CN3SC(c4ccccc4)C(=O)C(=O)C3C)c(F)c2)CCOCC1.
What is the InChIKey of methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate?
The InChIKey is JQRPVEFOOBOALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO5S/c1-16-21(28)22(29)23(17-6-4-3-5-7-17)33-27(16)15-18-8-9-19(14-20(18)26)25(24(30)31-2)10-12-32-13-11-25/h3-9,14,16,23H,10-13,15H2,1-2H3.
What are the key properties of methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate?
methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate has a molecular weight of 471.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 118225270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).