4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride

C22H29ClN2O4S2 — CID 69079980

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3ccccc3)c2s1
InChIInChI=1S/C22H28N2O4S2.ClH/c25-18-8-7-17(21-20(18)24-22(27)30-21)19(26)15-23-10-4-13-29-14-12-28-11-9-16-5-2-1-3-6-16;/h1-3,5-8,19,23,25-26H,4,9-15H2,(H,24,27);1H/t19-;/m0./s1
InChIKeyCRLBTVCQXXOTHR-FYZYNONXSA-N
MW485.07 g/mol
LogP3.72
Rot. Bonds13

About 4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride

4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 69079980) has the molecular formula C22H29ClN2O4S2 and a molecular weight of 485.07 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
PubChem CID69079980
Molecular FormulaC22H29ClN2O4S2
Molecular Weight485.07 g/mol
Exact Mass484.13
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3ccccc3)c2s1
InChIInChI=1S/C22H28N2O4S2.ClH/c25-18-8-7-17(21-20(18)24-22(27)30-21)19(26)15-23-10-4-13-29-14-12-28-11-9-16-5-2-1-3-6-16;/h1-3,5-8,19,23,25-26H,4,9-15H2,(H,24,27);1H/t19-;/m0./s1
InChIKeyCRLBTVCQXXOTHR-FYZYNONXSA-N
XLogP3.72
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.07
LogP ≤ 53.72
H-Bond Donors ≤ 54
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-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 69078579
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
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
7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide
CID 24894124
[(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-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 70204464
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
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
4-hydroxy-7-[1-hydroxy-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67166257
7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 71168725

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride (CID 69079980) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride is Cl.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3ccccc3)c2s1.
What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is CRLBTVCQXXOTHR-FYZYNONXSA-N. The full InChI is InChI=1S/C22H28N2O4S2.ClH/c25-18-8-7-17(21-20(18)24-22(27)30-21)19(26)15-23-10-4-13-29-14-12-28-11-9-16-5-2-1-3-6-16;/h1-3,5-8,19,23,25-26H,4,9-15H2,(H,24,27);1H/t19-;/m0./s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 485.07 g/mol, XLogP of 3.72, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 69079980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).