5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C20H18N2O5S — CID 54106589

IUPAC5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(Cc2ccc(OCCCOc3nc4ccccc4o3)cc2)s1
InChIInChI=1S/C20H18N2O5S/c23-18-17(28-19(24)22-18)12-13-6-8-14(9-7-13)25-10-3-11-26-20-21-15-4-1-2-5-16(15)27-20/h1-2,4-9,23H,3,10-12H2,(H,22,24)
InChIKeyNEEJHAZIALYMBA-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.72
Rot. Bonds8

About 5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 54106589) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID54106589
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(Cc2ccc(OCCCOc3nc4ccccc4o3)cc2)s1
InChIInChI=1S/C20H18N2O5S/c23-18-17(28-19(24)22-18)12-13-6-8-14(9-7-13)25-10-3-11-26-20-21-15-4-1-2-5-16(15)27-20/h1-2,4-9,23H,3,10-12H2,(H,22,24)
InChIKeyNEEJHAZIALYMBA-UHFFFAOYSA-N
XLogP3.72
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54244440
4-hydroxy-5-[[4-[2-(pyridin-2-ylmethylideneamino)oxyethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 54066721
4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91931263
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
5-[[4-[2-(2,3-dihydroindol-1-yl)ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54418802
4-hydroxy-5-[[4-[(2S)-2-hydroxy-2-phenylethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 123370768
4-hydroxy-5-[(4-naphthalen-1-yloxyphenyl)methyl]-3H-1,3-thiazol-2-one
CID 91934024
[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 54388556
4-hydroxy-5-[[4-(2-phenylethyl)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934054
4-hydroxy-5-[[4-[2-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 57108917

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 54106589) is 5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is O=c1[nH]c(O)c(Cc2ccc(OCCCOc3nc4ccccc4o3)cc2)s1.
What is the InChIKey of 5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is NEEJHAZIALYMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-18-17(28-19(24)22-18)12-13-6-8-14(9-7-13)25-10-3-11-26-20-21-15-4-1-2-5-16(15)27-20/h1-2,4-9,23H,3,10-12H2,(H,22,24).
What are the key properties of 5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 398.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 54106589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).