5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one

C19H22N2O3S — CID 66743967

IUPAC5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)(Cc1ccccc1)NC[C@H](O)c1cc(O)cc2[nH]c(=O)sc12
InChIInChI=1S/C19H22N2O3S/c1-19(2,10-12-6-4-3-5-7-12)20-11-16(23)14-8-13(22)9-15-17(14)25-18(24)21-15/h3-9,16,20,22-23H,10-11H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyPBODNXCZUWYZGR-INIZCTEOSA-N
MW358.46 g/mol
LogP2.94
Rot. Bonds6

About 5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one

5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 66743967) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID66743967
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)(Cc1ccccc1)NC[C@H](O)c1cc(O)cc2[nH]c(=O)sc12
InChIInChI=1S/C19H22N2O3S/c1-19(2,10-12-6-4-3-5-7-12)20-11-16(23)14-8-13(22)9-15-17(14)25-18(24)21-15/h3-9,16,20,22-23H,10-11H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyPBODNXCZUWYZGR-INIZCTEOSA-N
XLogP2.94
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-(2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl]-5-hydroxy-3H-1,3-benzothiazol-2-one
CID 11674562
7-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-2,3-dihydro-1,3-benzothiazol-5-ol
CID 174665898
7-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3H-1,3-benzothiazol-2-one
CID 165375989
CID 59347355
CID 59347355
5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 59017257
3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid
CID 114264140
4-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-2-methylsulfinylphenol
CID 13372399
7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde
CID 174549146
5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
CID 3084673
N-[2-hydroxy-5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]phenyl]-N-methylmethanesulfonamide
CID 70497948
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243
8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol
CID 150890523

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one (CID 66743967) is 5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one is CC(C)(Cc1ccccc1)NC[C@H](O)c1cc(O)cc2[nH]c(=O)sc12.
What is the InChIKey of 5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is PBODNXCZUWYZGR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-19(2,10-12-6-4-3-5-7-12)20-11-16(23)14-8-13(22)9-15-17(14)25-18(24)21-15/h3-9,16,20,22-23H,10-11H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of 5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one?
5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 358.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 66743967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).