4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

C24H33N3O3S2 — CID 69076736

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)(CNCCCSCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccccc1
InChIInChI=1S/C24H33N3O3S2/c1-24(2,17-7-4-3-5-8-17)16-26-11-6-13-31-14-12-25-15-20(29)18-9-10-19(28)21-22(18)32-23(30)27-21/h3-5,7-10,20,25-26,28-29H,6,11-16H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyUYWUROFUPSJMRI-FQEVSTJZSA-N
MW475.68 g/mol
LogP3.61
Rot. Bonds13

About 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 69076736) has the molecular formula C24H33N3O3S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID69076736
Molecular FormulaC24H33N3O3S2
Molecular Weight475.68 g/mol
Exact Mass475.20
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)(CNCCCSCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccccc1
InChIInChI=1S/C24H33N3O3S2/c1-24(2,17-7-4-3-5-8-17)16-26-11-6-13-31-14-12-25-15-20(29)18-9-10-19(28)21-22(18)32-23(30)27-21/h3-5,7-10,20,25-26,28-29H,6,11-16H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyUYWUROFUPSJMRI-FQEVSTJZSA-N
XLogP3.61
TPSA97.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 69079980
7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide
CID 24894124
2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid
CID 69078344
[(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid
CID 69077517
[(1R)-2-[3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid
CID 69078672
2-(2-chlorophenyl)ethyl-[2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl]carbamic acid
CID 69076400
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 69078579
7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid
CID 25119739
4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one
CID 118642965
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-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 71168725
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-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 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) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is CC(C)(CNCCCSCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccccc1.
What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is UYWUROFUPSJMRI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N3O3S2/c1-24(2,17-7-4-3-5-8-17)16-26-11-6-13-31-14-12-25-15-20(29)18-9-10-19(28)21-22(18)32-23(30)27-21/h3-5,7-10,20,25-26,28-29H,6,11-16H2,1-2H3,(H,27,30)/t20-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 475.68 g/mol, XLogP of 3.61, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69076736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).