3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C17H16N2O5S — CID 660560

IUPAC3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nccs2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-9(20)13-14(10-4-5-11(23-2)12(8-10)24-3)19(16(22)15(13)21)17-18-6-7-25-17/h4-8,14,21H,1-3H3
InChIKeyQDIPGMQFFOKSDB-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.65
Rot. Bonds5

About 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 660560) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
PubChem CID660560
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nccs2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-9(20)13-14(10-4-5-11(23-2)12(8-10)24-3)19(16(22)15(13)21)17-18-6-7-25-17/h4-8,14,21H,1-3H3
InChIKeyQDIPGMQFFOKSDB-UHFFFAOYSA-N
XLogP2.65
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 660560) is 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nccs2)cc1OC.
What is the InChIKey of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is QDIPGMQFFOKSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-9(20)13-14(10-4-5-11(23-2)12(8-10)24-3)19(16(22)15(13)21)17-18-6-7-25-17/h4-8,14,21H,1-3H3.
What are the key properties of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 360.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 660560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).