methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate

C12H12N2O2S — CID 107802150

IUPACmethyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1ccc2ncsc2c1
InChIInChI=1S/C12H12N2O2S/c1-16-12(15)10-4-5-14(10)8-2-3-9-11(6-8)17-7-13-9/h2-3,6-7,10H,4-5H2,1H3
InChIKeyNZRSTMOECYRBNH-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.05
Rot. Bonds2

About methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate

methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate (PubChem CID 107802150) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate
PubChem CID107802150
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namemethyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1ccc2ncsc2c1
InChIInChI=1S/C12H12N2O2S/c1-16-12(15)10-4-5-14(10)8-2-3-9-11(6-8)17-7-13-9/h2-3,6-7,10H,4-5H2,1H3
InChIKeyNZRSTMOECYRBNH-UHFFFAOYSA-N
XLogP2.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
CID 112581507
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
methyl 1-quinolin-3-ylazetidine-2-carboxylate
CID 112581415
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7276401
6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-benzothiazole
CID 107806626
1-(1,3-benzothiazol-6-yl)-4-methylimidazolidin-2-one
CID 59636211
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
methyl 1-(2-amino-4-pyridinyl)piperidine-2-carboxylate
CID 113368331
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 107806718
methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate
CID 112581386

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate (CID 107802150) is methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate is COC(=O)C1CCN1c1ccc2ncsc2c1.
What is the InChIKey of methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate?
The InChIKey is NZRSTMOECYRBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-12(15)10-4-5-14(10)8-2-3-9-11(6-8)17-7-13-9/h2-3,6-7,10H,4-5H2,1H3.
What are the key properties of methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate?
methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate has a molecular weight of 248.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate is sourced from PubChem (CID 107802150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).