4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one

C11H14N2O3S — CID 118642965

IUPAC4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one
SMILESCNCC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C11H14N2O3S/c1-12-5-4-7(14)6-2-3-8(15)9-10(6)17-11(16)13-9/h2-3,7,12,14-15H,4-5H2,1H3,(H,13,16)/t7-/m0/s1
InChIKeyIOIHKDGBPJPRJQ-ZETCQYMHSA-N
MW254.31 g/mol
LogP0.94
Rot. Bonds4

About 4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one (PubChem CID 118642965) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one
PubChem CID118642965
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one
SMILESCNCC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C11H14N2O3S/c1-12-5-4-7(14)6-2-3-8(15)9-10(6)17-11(16)13-9/h2-3,7,12,14-15H,4-5H2,1H3,(H,13,16)/t7-/m0/s1
InChIKeyIOIHKDGBPJPRJQ-ZETCQYMHSA-N
XLogP0.94
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67166260
4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 11279868
7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 71168725
4-hydroxy-7-[1-hydroxy-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67166257
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 69076736
formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 11633370
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 24900871
7-[2-[2-[3-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67166865
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 67165831
7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67867624
4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 67165975
N-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
CID 15981386

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one (CID 118642965) is 4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one is CNCC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is IOIHKDGBPJPRJQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-12-5-4-7(14)6-2-3-8(15)9-10(6)17-11(16)13-9/h2-3,7,12,14-15H,4-5H2,1H3,(H,13,16)/t7-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 254.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 118642965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).