ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate

C13H15N3O2S — CID 67549305

IUPACethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cccc2nc(N3CC(N)C3)sc12
InChIInChI=1S/C13H15N3O2S/c1-2-18-12(17)9-4-3-5-10-11(9)19-13(15-10)16-6-8(14)7-16/h3-5,8H,2,6-7,14H2,1H3
InChIKeyOQUGLJDORBDGHY-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.62
Rot. Bonds3

About ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate

ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate (PubChem CID 67549305) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate
PubChem CID67549305
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Nameethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cccc2nc(N3CC(N)C3)sc12
InChIInChI=1S/C13H15N3O2S/c1-2-18-12(17)9-4-3-5-10-11(9)19-13(15-10)16-6-8(14)7-16/h3-5,8H,2,6-7,14H2,1H3
InChIKeyOQUGLJDORBDGHY-UHFFFAOYSA-N
XLogP1.62
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-methyl-1,3-benzothiazole-7-carboxylate
CID 135397113
ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
CID 23634140
diethyl phenazine-1,6-dicarboxylate
CID 71514835
ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
CID 86648566
ethyl 2-amino-1,3-benzothiazole-4-carboxylate
CID 19894837
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
ethyl 2-amino-3-(2,6-dimethylthiomorpholin-4-yl)benzoate
CID 115546254
2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid
CID 122062243
ethyl 2H-benzotriazole-4-carboxylate
CID 14534407
2-ethoxy-1,3-benzothiazole-7-carboxylic acid
CID 119086424
ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate
CID 56861128
(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103747

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate?
The IUPAC name of ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate (CID 67549305) is ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate.
What is the SMILES notation for ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate?
The canonical SMILES for ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate is CCOC(=O)c1cccc2nc(N3CC(N)C3)sc12.
What is the InChIKey of ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate?
The InChIKey is OQUGLJDORBDGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-18-12(17)9-4-3-5-10-11(9)19-13(15-10)16-6-8(14)7-16/h3-5,8H,2,6-7,14H2,1H3.
What are the key properties of ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate?
ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate is sourced from PubChem (CID 67549305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).