[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate

C19H18N2O3S — CID 7190331

IUPAC[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@@H](CNC(=O)COC(=O)c1ccc2ncsc2c1)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-13(14-5-3-2-4-6-14)10-20-18(22)11-24-19(23)15-7-8-16-17(9-15)25-12-21-16/h2-9,12-13H,10-11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyCLMDMTWAOLXTEH-ZDUSSCGKSA-N
MW354.43 g/mol
LogP3.37
Rot. Bonds6

About [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7190331) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID7190331
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@@H](CNC(=O)COC(=O)c1ccc2ncsc2c1)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-13(14-5-3-2-4-6-14)10-20-18(22)11-24-19(23)15-7-8-16-17(9-15)25-12-21-16/h2-9,12-13H,10-11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyCLMDMTWAOLXTEH-ZDUSSCGKSA-N
XLogP3.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597054
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8001319
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190280
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190294
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethylbenzoate
CID 8535856
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 8017449
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133512

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate (CID 7190331) is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate is C[C@@H](CNC(=O)COC(=O)c1ccc2ncsc2c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is CLMDMTWAOLXTEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13(14-5-3-2-4-6-14)10-20-18(22)11-24-19(23)15-7-8-16-17(9-15)25-12-21-16/h2-9,12-13H,10-11H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate?
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7190331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).