3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide

C16H16N2O3S2 — CID 76695967

IUPAC3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
SMILESO=C(NCCc1cccs1)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C16H16N2O3S2/c19-13(15(21)17-8-7-10-4-3-9-22-10)14(20)16-18-11-5-1-2-6-12(11)23-16/h1-6,9,13-14,19-20H,7-8H2,(H,17,21)
InChIKeySSAJHMCWYJJXPH-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.11
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide

3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 76695967) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID76695967
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
SMILESO=C(NCCc1cccs1)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C16H16N2O3S2/c19-13(15(21)17-8-7-10-4-3-9-22-10)14(20)16-18-11-5-1-2-6-12(11)23-16/h1-6,9,13-14,19-20H,7-8H2,(H,17,21)
InChIKeySSAJHMCWYJJXPH-UHFFFAOYSA-N
XLogP2.11
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
(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-(2-propylcyclopropyl)propanamide
CID 110016057
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7605159
2-amino-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide
CID 24704735
3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
CID 110015940
(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide
CID 11682301
N-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 8571563
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 17437833

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide (CID 76695967) is 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide is O=C(NCCc1cccs1)C(O)C(O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is SSAJHMCWYJJXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c19-13(15(21)17-8-7-10-4-3-9-22-10)14(20)16-18-11-5-1-2-6-12(11)23-16/h1-6,9,13-14,19-20H,7-8H2,(H,17,21).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide?
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 348.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 76695967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).