3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide

C17H16N2O3S — CID 110879660

IUPAC3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
SMILESO=C(NCc1ccccc1)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C17H16N2O3S/c20-14(16(22)18-10-11-6-2-1-3-7-11)15(21)17-19-12-8-4-5-9-13(12)23-17/h1-9,14-15,20-21H,10H2,(H,18,22)
InChIKeyYKZFOTZUBQBHJG-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.01
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide

3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide (PubChem CID 110879660) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
PubChem CID110879660
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
SMILESO=C(NCc1ccccc1)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C17H16N2O3S/c20-14(16(22)18-10-11-6-2-1-3-7-11)15(21)17-19-12-8-4-5-9-13(12)23-17/h1-9,14-15,20-21H,10H2,(H,18,22)
InChIKeyYKZFOTZUBQBHJG-UHFFFAOYSA-N
XLogP2.01
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 110015486
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
CID 76695967
(2S,3R)-N-benzyl-2,3-dihydroxy-3-phenylpropanamide
CID 71048663
(2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide
CID 124845114
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide
CID 167972838
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide
CID 112811668
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-propylcyclopropyl)propanamide
CID 110016057
2-amino-1-(1,3-benzothiazol-2-yl)-3-phenylpropan-1-ol;hydrochloride
CID 22284169
3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
CID 110015940
3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide
CID 112809559
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide (CID 110879660) is 3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide is O=C(NCc1ccccc1)C(O)C(O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide?
The InChIKey is YKZFOTZUBQBHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-14(16(22)18-10-11-6-2-1-3-7-11)15(21)17-19-12-8-4-5-9-13(12)23-17/h1-9,14-15,20-21H,10H2,(H,18,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide?
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide has a molecular weight of 328.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide is sourced from PubChem (CID 110879660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).