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

C14H16N2O3S — CID 2596743

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C14H16N2O3S/c1-3-9(2)16-13(17)7-19-14(18)10-4-5-11-12(6-10)20-8-15-11/h4-6,8-9H,3,7H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyMRQQNXWDWANJJI-SECBINFHSA-N
MW292.36 g/mol
LogP2.37
Rot. Bonds5

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

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2596743) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2596743
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C14H16N2O3S/c1-3-9(2)16-13(17)7-19-14(18)10-4-5-11-12(6-10)20-8-15-11/h4-6,8-9H,3,7H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyMRQQNXWDWANJJI-SECBINFHSA-N
XLogP2.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597054
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676763
(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-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190331
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597185
[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8001319
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597123
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597041

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2596743) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is CC[C@@H](C)NC(=O)COC(=O)c1ccc2ncsc2c1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is MRQQNXWDWANJJI-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-9(2)16-13(17)7-19-14(18)10-4-5-11-12(6-10)20-8-15-11/h4-6,8-9H,3,7H2,1-2H3,(H,16,17)/t9-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2596743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).