[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C21H22N2O3S — CID 2109220

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C21H22N2O3S/c1-13(2)14(3)22-19(24)12-26-21(25)16-9-5-4-8-15(16)20-23-17-10-6-7-11-18(17)27-20/h4-11,13-14H,12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyXMJNOEADERKMSL-AWEZNQCLSA-N
MW382.49 g/mol
LogP4.28
Rot. Bonds6

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 2109220) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID2109220
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C21H22N2O3S/c1-13(2)14(3)22-19(24)12-26-21(25)16-9-5-4-8-15(16)20-23-17-10-6-7-11-18(17)27-20/h4-11,13-14H,12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyXMJNOEADERKMSL-AWEZNQCLSA-N
XLogP4.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 9491487
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581513
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23904875
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364822
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581542
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 3521063
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23999536
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7418016

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 2109220) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is XMJNOEADERKMSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13(2)14(3)22-19(24)12-26-21(25)16-9-5-4-8-15(16)20-23-17-10-6-7-11-18(17)27-20/h4-11,13-14H,12H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 382.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2109220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).