[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate

C17H14N2O3S — CID 2933835

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H14N2O3S/c1-11(20)22-15(12-7-3-2-4-8-12)16(21)19-17-18-13-9-5-6-10-14(13)23-17/h2-10,15H,1H3,(H,18,19,21)
InChIKeyWHJUAFWGYNBUMM-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.54
Rot. Bonds4

About [2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate

[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate (PubChem CID 2933835) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
PubChem CID2933835
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H14N2O3S/c1-11(20)22-15(12-7-3-2-4-8-12)16(21)19-17-18-13-9-5-6-10-14(13)23-17/h2-10,15H,1H3,(H,18,19,21)
InChIKeyWHJUAFWGYNBUMM-UHFFFAOYSA-N
XLogP3.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] acetate
CID 3132918
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
ethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2890942
[(1S)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl] acetate
CID 763099
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
N-(1,3-benzothiazol-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 5211016
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
(2R)-N-(1,3-benzothiazol-2-yl)-2-cyclopentyl-2-phenylacetamide
CID 940434

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate (CID 2933835) is [2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate is CC(=O)OC(C(=O)Nc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate?
The InChIKey is WHJUAFWGYNBUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11(20)22-15(12-7-3-2-4-8-12)16(21)19-17-18-13-9-5-6-10-14(13)23-17/h2-10,15H,1H3,(H,18,19,21).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate has a molecular weight of 326.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 2933835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).