5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C20H19N3O3S2 — CID 54244440

IUPAC5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCN(CCSc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C20H19N3O3S2/c1-23(19-21-15-4-2-3-5-16(15)26-19)10-11-27-14-8-6-13(7-9-14)12-17-18(24)22-20(25)28-17/h2-9,24H,10-12H2,1H3,(H,22,25)
InChIKeyQSGGSROPKXETEB-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.10
Rot. Bonds7

About 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 54244440) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID54244440
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCN(CCSc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C20H19N3O3S2/c1-23(19-21-15-4-2-3-5-16(15)26-19)10-11-27-14-8-6-13(7-9-14)12-17-18(24)22-20(25)28-17/h2-9,24H,10-12H2,1H3,(H,22,25)
InChIKeyQSGGSROPKXETEB-UHFFFAOYSA-N
XLogP4.10
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[2-[1,3-benzoxazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54223202
5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54106589
4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 54508249
4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90913449
4-hydroxy-5-[[4-(2-phenylethyl)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934054
4-hydroxy-5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-3H-1,3-thiazol-2-one
CID 90895727
5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 90885167
2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid
CID 23362217
4-[2-[1,3-benzoxazol-2-yl(methyl)amino]propyl]phenol
CID 71853717
N'-(1,3-benzoxazol-2-yl)-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62587636
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
CID 23362209
4-hydroxy-5-[[4-[(2S)-2-hydroxy-2-phenylethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 123370768

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 54244440) is 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is CN(CCSc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is QSGGSROPKXETEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-23(19-21-15-4-2-3-5-16(15)26-19)10-11-27-14-8-6-13(7-9-14)12-17-18(24)22-20(25)28-17/h2-9,24H,10-12H2,1H3,(H,22,25).
What are the key properties of 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 413.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 54244440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).