tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate

C19H23FN2O5S2 — CID 71657056

IUPACtert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)C1
InChIInChI=1S/C19H23FN2O5S2/c1-19(2,3)27-18(23)22-9-12(10-22)11-26-17-21-8-15(28-17)13-5-6-16(14(20)7-13)29(4,24)25/h5-8,12H,9-11H2,1-4H3
InChIKeyFRBZWSAGNURHQM-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.60
Rot. Bonds5

About tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 71657056) has the molecular formula C19H23FN2O5S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID71657056
Molecular FormulaC19H23FN2O5S2
Molecular Weight442.53 g/mol
Exact Mass442.10
IUPAC Nametert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)C1
InChIInChI=1S/C19H23FN2O5S2/c1-19(2,3)27-18(23)22-9-12(10-22)11-26-17-21-8-15(28-17)13-5-6-16(14(20)7-13)29(4,24)25/h5-8,12H,9-11H2,1-4H3
InChIKeyFRBZWSAGNURHQM-UHFFFAOYSA-N
XLogP3.60
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate (CID 71657056) is tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)C1.
What is the InChIKey of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is FRBZWSAGNURHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5S2/c1-19(2,3)27-18(23)22-9-12(10-22)11-26-17-21-8-15(28-17)13-5-6-16(14(20)7-13)29(4,24)25/h5-8,12H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 71657056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).