tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate

C16H20N2O4S — CID 91624003

IUPACtert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate
SMILESCOc1cccc2sc(OC3CN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C16H20N2O4S/c1-16(2,3)22-15(19)18-8-10(9-18)21-14-17-13-11(20-4)6-5-7-12(13)23-14/h5-7,10H,8-9H2,1-4H3
InChIKeyHHEZMRLNEWDOAU-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate

tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate (PubChem CID 91624003) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate
PubChem CID91624003
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nametert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate
SMILESCOc1cccc2sc(OC3CN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C16H20N2O4S/c1-16(2,3)22-15(19)18-8-10(9-18)21-14-17-13-11(20-4)6-5-7-12(13)23-14/h5-7,10H,8-9H2,1-4H3
InChIKeyHHEZMRLNEWDOAU-UHFFFAOYSA-N
XLogP3.30
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 71796269
2-(2-fluorophenoxy)-1-[3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]ethanone
CID 71796263
2-(1-cyclopropylsulfonylazetidin-3-yl)oxy-4-methoxy-1,3-benzothiazole
CID 71796353
3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]-N-(thiophen-2-ylmethyl)azetidine-1-carboxamide
CID 71796315
tert-butyl 3-(1,2-benzothiazol-4-yloxy)azetidine-1-carboxylate
CID 134430205
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450
1-(2,2-dimethylpropanoyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 51284534
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate
CID 154587218
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
(E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one
CID 71796162
tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate
CID 139369217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate (CID 91624003) is tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate is COc1cccc2sc(OC3CN(C(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate?
The InChIKey is HHEZMRLNEWDOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-16(2,3)22-15(19)18-8-10(9-18)21-14-17-13-11(20-4)6-5-7-12(13)23-14/h5-7,10H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate?
tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate is sourced from PubChem (CID 91624003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).