2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole

C13H16N2S — CID 116682412

IUPAC2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(C(C)C3CNC3)nc12
InChIInChI=1S/C13H16N2S/c1-8-4-3-5-11-12(8)15-13(16-11)9(2)10-6-14-7-10/h3-5,9-10,14H,6-7H2,1-2H3
InChIKeyIOWWSBRYJVVNFR-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.93
Rot. Bonds2

About 2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole

2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole (PubChem CID 116682412) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole
PubChem CID116682412
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(C(C)C3CNC3)nc12
InChIInChI=1S/C13H16N2S/c1-8-4-3-5-11-12(8)15-13(16-11)9(2)10-6-14-7-10/h3-5,9-10,14H,6-7H2,1-2H3
InChIKeyIOWWSBRYJVVNFR-UHFFFAOYSA-N
XLogP2.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-chloroethyl)-4-methyl-1,3-benzothiazole
CID 79022387
2-[1-(azetidin-3-yl)ethyl]-6-fluoro-1,3-benzothiazole
CID 116682411
4-methyl-2-pyrrolidin-3-yl-1,3-benzothiazole
CID 79146802
4-methyl-2-piperidin-3-yl-1,3-benzothiazole
CID 79147053
ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate
CID 79474975
N-(4-methyl-1,3-benzothiazol-2-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119679567
4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzothiazole
CID 79130324
bis(4-methyl-1,3-benzothiazol-2-yl)diazene
CID 154148255
4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole
CID 117439002
2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine
CID 19850946
4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole
CID 79147062
1-cyclopropyl-1-(4-methyl-1,3-benzothiazol-2-yl)ethanamine
CID 79146195

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole?
The IUPAC name of 2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole (CID 116682412) is 2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole is Cc1cccc2sc(C(C)C3CNC3)nc12.
What is the InChIKey of 2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole?
The InChIKey is IOWWSBRYJVVNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-8-4-3-5-11-12(8)15-13(16-11)9(2)10-6-14-7-10/h3-5,9-10,14H,6-7H2,1-2H3.
What are the key properties of 2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole?
2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole has a molecular weight of 232.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 116682412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).