2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid

C12H14N2O3S2 — CID 142014858

IUPAC2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
SMILESNC(CC(O)CSc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H14N2O3S2/c13-8(11(16)17)5-7(15)6-18-12-14-9-3-1-2-4-10(9)19-12/h1-4,7-8,15H,5-6,13H2,(H,16,17)
InChIKeyLAAUQHNCWUKMRB-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.55
Rot. Bonds6

About 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid

2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid (PubChem CID 142014858) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
PubChem CID142014858
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
SMILESNC(CC(O)CSc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H14N2O3S2/c13-8(11(16)17)5-7(15)6-18-12-14-9-3-1-2-4-10(9)19-12/h1-4,7-8,15H,5-6,13H2,(H,16,17)
InChIKeyLAAUQHNCWUKMRB-UHFFFAOYSA-N
XLogP1.55
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
CID 3387568
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenylmethoxyacetamide
CID 32577583
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid?
The IUPAC name of 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid (CID 142014858) is 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid.
What is the SMILES notation for 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid?
The canonical SMILES for 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid is NC(CC(O)CSc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid?
The InChIKey is LAAUQHNCWUKMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c13-8(11(16)17)5-7(15)6-18-12-14-9-3-1-2-4-10(9)19-12/h1-4,7-8,15H,5-6,13H2,(H,16,17).
What are the key properties of 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid?
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid has a molecular weight of 298.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid is sourced from PubChem (CID 142014858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).