4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one

C19H19NO4S — CID 123974400

IUPAC4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one
SMILESC=CC=C(C=CC)C(=O)COc1ccc(Cc2sc(=O)[nH]c2O)cc1
InChIInChI=1S/C19H19NO4S/c1-3-5-14(6-4-2)16(21)12-24-15-9-7-13(8-10-15)11-17-18(22)20-19(23)25-17/h3-10,22H,1,11-12H2,2H3,(H,20,23)
InChIKeyNMHGJOBOZKBEDD-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.37
Rot. Bonds8

About 4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 123974400) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one
PubChem CID123974400
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one
SMILESC=CC=C(C=CC)C(=O)COc1ccc(Cc2sc(=O)[nH]c2O)cc1
InChIInChI=1S/C19H19NO4S/c1-3-5-14(6-4-2)16(21)12-24-15-9-7-13(8-10-15)11-17-18(22)20-19(23)25-17/h3-10,22H,1,11-12H2,2H3,(H,20,23)
InChIKeyNMHGJOBOZKBEDD-UHFFFAOYSA-N
XLogP3.37
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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
5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
4-hydroxy-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90835967
N-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]pent-4-enamide
CID 91934546
[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 54388556
4-hydroxy-5-[[4-(3-methylphenoxy)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934058
4-hydroxy-5-[[4-[(2S)-2-hydroxy-2-phenylethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 123370768
5-[[4-(2,3-dimethylphenoxy)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91934015
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one
CID 123651581
3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate
CID 91001077
4-hydroxy-5-[[4-(2-phenylethyl)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934054
[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate
CID 123652058

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one (CID 123974400) is 4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one is C=CC=C(C=CC)C(=O)COc1ccc(Cc2sc(=O)[nH]c2O)cc1.
What is the InChIKey of 4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is NMHGJOBOZKBEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-3-5-14(6-4-2)16(21)12-24-15-9-7-13(8-10-15)11-17-18(22)20-19(23)25-17/h3-10,22H,1,11-12H2,2H3,(H,20,23).
What are the key properties of 4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 357.43 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 123974400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).