4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile

C13H11N3O3S2 — CID 90627782

IUPAC4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC(Oc3nccs3)C2)cc1
InChIInChI=1S/C13H11N3O3S2/c14-7-10-1-3-12(4-2-10)21(17,18)16-8-11(9-16)19-13-15-5-6-20-13/h1-6,11H,8-9H2
InChIKeyTWQZNCNSTQDDAF-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.47
Rot. Bonds4

About 4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile

4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile (PubChem CID 90627782) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile
PubChem CID90627782
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC(Oc3nccs3)C2)cc1
InChIInChI=1S/C13H11N3O3S2/c14-7-10-1-3-12(4-2-10)21(17,18)16-8-11(9-16)19-13-15-5-6-20-13/h1-6,11H,8-9H2
InChIKeyTWQZNCNSTQDDAF-UHFFFAOYSA-N
XLogP1.47
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,3-thiazole
CID 90627703
2-[1-(4-chlorophenyl)sulfonylazetidin-3-yl]oxy-1,3-thiazole
CID 90627754
2-[1-(3-chloro-4-methylphenyl)sulfonylazetidin-3-yl]oxy-1,3-thiazole
CID 90627728
2-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxy-1,3-thiazole
CID 73168899
2-(1-naphthalen-1-ylsulfonylazetidin-3-yl)oxy-1,3-thiazole
CID 90627732
4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile
CID 121150315
2-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252604
methyl N-[4-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]sulfonylphenyl]carbamate
CID 121150776
6-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248978
2-[1-(4-fluoro-2-methylphenyl)sulfonylazetidin-3-yl]oxy-1,3-thiazole
CID 90627713
4-(1-thiophen-2-ylsulfonylazetidin-3-yl)oxybenzonitrile
CID 75507552
2-[1-[4-(2-methylphenoxy)phenyl]sulfonylpyrrolidin-3-yl]oxy-1,3-thiazole
CID 121150751

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile (CID 90627782) is 4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CC(Oc3nccs3)C2)cc1.
What is the InChIKey of 4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile?
The InChIKey is TWQZNCNSTQDDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c14-7-10-1-3-12(4-2-10)21(17,18)16-8-11(9-16)19-13-15-5-6-20-13/h1-6,11H,8-9H2.
What are the key properties of 4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile?
4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile has a molecular weight of 321.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 90627782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).