5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C16H21NO3S — CID 54287264

IUPAC5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCCCCCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1
InChIInChI=1S/C16H21NO3S/c1-2-3-4-5-10-20-13-8-6-12(7-9-13)11-14-15(18)17-16(19)21-14/h6-9,18H,2-5,10-11H2,1H3,(H,17,19)
InChIKeyRVAGSOSEWWTFPK-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.69
Rot. Bonds8

About 5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 54287264) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID54287264
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCCCCCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1
InChIInChI=1S/C16H21NO3S/c1-2-3-4-5-10-20-13-8-6-12(7-9-13)11-14-15(18)17-16(19)21-14/h6-9,18H,2-5,10-11H2,1H3,(H,17,19)
InChIKeyRVAGSOSEWWTFPK-UHFFFAOYSA-N
XLogP3.69
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide
CID 91612828
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-[2-(pyridin-2-ylmethylideneamino)oxyethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 54066721
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-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 57108917
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
1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea
CID 91274410
5-[[4-(2,3-dimethylphenoxy)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91934015
4-hydroxy-5-[[4-(3-methylphenoxy)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934058
3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea
CID 91139014
4-hydroxy-5-[[4-(2-phenylethyl)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934054

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 54287264) is 5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one is CCCCCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1.
What is the InChIKey of 5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is RVAGSOSEWWTFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-3-4-5-10-20-13-8-6-12(7-9-13)11-14-15(18)17-16(19)21-14/h6-9,18H,2-5,10-11H2,1H3,(H,17,19).
What are the key properties of 5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 307.42 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 54287264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).