1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate

C13H13NO2S — CID 78760113

IUPAC1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCC1
InChIInChI=1S/C13H13NO2S/c15-13(9-4-3-5-9)16-8-12-14-10-6-1-2-7-11(10)17-12/h1-2,6-7,9H,3-5,8H2
InChIKeyREXCPXIIFHSZRY-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.14
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate

1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate (PubChem CID 78760113) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
PubChem CID78760113
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCC1
InChIInChI=1S/C13H13NO2S/c15-13(9-4-3-5-9)16-8-12-14-10-6-1-2-7-11(10)17-12/h1-2,6-7,9H,3-5,8H2
InChIKeyREXCPXIIFHSZRY-UHFFFAOYSA-N
XLogP3.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
CID 78823092
1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16593464
1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 55623363
1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 55508234
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 40618126
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45355008
1,3-benzothiazol-2-ylmethyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2546343
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
1,3-benzothiazol-2-ylmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 35129701
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
CID 5145083

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate (CID 78760113) is 1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate is O=C(OCc1nc2ccccc2s1)C1CCC1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate?
The InChIKey is REXCPXIIFHSZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-13(9-4-3-5-9)16-8-12-14-10-6-1-2-7-11(10)17-12/h1-2,6-7,9H,3-5,8H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate?
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate has a molecular weight of 247.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate is sourced from PubChem (CID 78760113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).