4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C22H18N2O5S — CID 654648

IUPAC4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nccs2)c1
InChIInChI=1S/C22H18N2O5S/c1-3-10-28-15-6-4-5-14(12-15)18-17(19(25)16-8-7-13(2)29-16)20(26)21(27)24(18)22-23-9-11-30-22/h3-9,11-12,18,26H,1,10H2,2H3
InChIKeyPYQWDQPEVCAOFG-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.39
Rot. Bonds7

About 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 654648) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
PubChem CID654648
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nccs2)c1
InChIInChI=1S/C22H18N2O5S/c1-3-10-28-15-6-4-5-14(12-15)18-17(19(25)16-8-7-13(2)29-16)20(26)21(27)24(18)22-23-9-11-30-22/h3-9,11-12,18,26H,1,10H2,2H3
InChIKeyPYQWDQPEVCAOFG-UHFFFAOYSA-N
XLogP4.39
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 4733720
4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3257598
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3425189
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 3385074
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
CID 3424460
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6170356
2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427279
methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3426802
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 3385795
(2S)-4-hydroxy-2-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 97037363
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 3281112
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 97037417

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 654648) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nccs2)c1.
What is the InChIKey of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is PYQWDQPEVCAOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-3-10-28-15-6-4-5-14(12-15)18-17(19(25)16-8-7-13(2)29-16)20(26)21(27)24(18)22-23-9-11-30-22/h3-9,11-12,18,26H,1,10H2,2H3.
What are the key properties of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 422.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 654648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).