[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate

C19H19NO6S2 — CID 54388556

IUPAC[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1
InChIInChI=1S/C19H19NO6S2/c1-28(23,24)26-16-8-2-13(3-9-16)10-11-25-15-6-4-14(5-7-15)12-17-18(21)20-19(22)27-17/h2-9,21H,10-12H2,1H3,(H,20,22)
InChIKeyVEZKCTKSCMUSJM-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.69
Rot. Bonds8

About [4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate

[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate (PubChem CID 54388556) has the molecular formula C19H19NO6S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is [4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate
PubChem CID54388556
Molecular FormulaC19H19NO6S2
Molecular Weight421.50 g/mol
Exact Mass421.07
IUPAC Name[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1
InChIInChI=1S/C19H19NO6S2/c1-28(23,24)26-16-8-2-13(3-9-16)10-11-25-15-6-4-14(5-7-15)12-17-18(21)20-19(22)27-17/h2-9,21H,10-12H2,1H3,(H,20,22)
InChIKeyVEZKCTKSCMUSJM-UHFFFAOYSA-N
XLogP2.69
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
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-[[4-[2-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 57108917
4-hydroxy-5-[[4-[(2S)-2-hydroxy-2-phenylethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 123370768
5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 90885167
5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 57144439
4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91931263
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-[2-(pyridin-2-ylmethylideneamino)oxyethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 54066721
5-[[4-[2-(2,3-dihydroindol-1-yl)ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54418802
5-[[4-(2,3-dimethylphenoxy)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91934015

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate (CID 54388556) is [4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1.
What is the InChIKey of [4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate?
The InChIKey is VEZKCTKSCMUSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S2/c1-28(23,24)26-16-8-2-13(3-9-16)10-11-25-15-6-4-14(5-7-15)12-17-18(21)20-19(22)27-17/h2-9,21H,10-12H2,1H3,(H,20,22).
What are the key properties of [4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate?
[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate has a molecular weight of 421.50 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate is sourced from PubChem (CID 54388556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).