4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile

C24H19N3O4S — CID 108578004

IUPAC4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
SMILESCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C24H19N3O4S/c1-13-23(32-14(2)26-13)21(28)19-20(16-5-4-6-18(11-16)31-3)27(24(30)22(19)29)17-9-7-15(12-25)8-10-17/h4-11,20,29H,1-3H3
InChIKeyCBPOWTMCOWOBRC-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.42
Rot. Bonds5

About 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile

4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108578004) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
PubChem CID108578004
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
SMILESCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C24H19N3O4S/c1-13-23(32-14(2)26-13)21(28)19-20(16-5-4-6-18(11-16)31-3)27(24(30)22(19)29)17-9-7-15(12-25)8-10-17/h4-11,20,29H,1-3H3
InChIKeyCBPOWTMCOWOBRC-UHFFFAOYSA-N
XLogP4.42
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108699118
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108637644
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108675966
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one
CID 108578091
1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108577743
1-cyclopentyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108614080
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108677184
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598927
1-cyclohexyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108613536
1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584189
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
CID 108713280
2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7448059

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile (CID 108578004) is 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile is COc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
The InChIKey is CBPOWTMCOWOBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-13-23(32-14(2)26-13)21(28)19-20(16-5-4-6-18(11-16)31-3)27(24(30)22(19)29)17-9-7-15(12-25)8-10-17/h4-11,20,29H,1-3H3.
What are the key properties of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 445.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108578004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).