[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C20H19NO3S — CID 7190280

IUPAC[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC[C@@H](C)c1ccc(C(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C20H19NO3S/c1-3-13(2)14-4-6-15(7-5-14)18(22)11-24-20(23)16-8-9-17-19(10-16)25-12-21-17/h4-10,12-13H,3,11H2,1-2H3/t13-/m1/s1
InChIKeyJRHSJNAUVKTWDA-CYBMUJFWSA-N
MW353.44 g/mol
LogP4.85
Rot. Bonds6

About [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7190280) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID7190280
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC[C@@H](C)c1ccc(C(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C20H19NO3S/c1-3-13(2)14-4-6-15(7-5-14)18(22)11-24-20(23)16-8-9-17-19(10-16)25-12-21-17/h4-10,12-13H,3,11H2,1-2H3/t13-/m1/s1
InChIKeyJRHSJNAUVKTWDA-CYBMUJFWSA-N
XLogP4.85
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 42983019
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190331
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8520615
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596681
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190294
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7043789
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597054
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597185

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 7190280) is [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is CC[C@@H](C)c1ccc(C(=O)COC(=O)c2ccc3ncsc3c2)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is JRHSJNAUVKTWDA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-3-13(2)14-4-6-15(7-5-14)18(22)11-24-20(23)16-8-9-17-19(10-16)25-12-21-17/h4-10,12-13H,3,11H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7190280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).