3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one

C27H22N2O4S — CID 108677184

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
SMILESCOc1cccc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2cccc3ccccc23)c1
InChIInChI=1S/C27H22N2O4S/c1-15-26(34-16(2)28-15)24(30)22-23(21-13-6-9-17-8-4-5-12-20(17)21)29(27(32)25(22)31)18-10-7-11-19(14-18)33-3/h4-14,23,31H,1-3H3
InChIKeyFVRUMSCMQXAITB-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.70
Rot. Bonds5

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one (PubChem CID 108677184) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
PubChem CID108677184
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
SMILESCOc1cccc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2cccc3ccccc23)c1
InChIInChI=1S/C27H22N2O4S/c1-15-26(34-16(2)28-15)24(30)22-23(21-13-6-9-17-8-4-5-12-20(17)21)29(27(32)25(22)31)18-10-7-11-19(14-18)33-3/h4-14,23,31H,1-3H3
InChIKeyFVRUMSCMQXAITB-UHFFFAOYSA-N
XLogP5.70
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108637644
methyl 3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108667626
4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-3-propanoyl-2H-pyrrol-5-one
CID 108677159
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one
CID 108578091
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108677135
methyl 3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665725
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 4734732
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
CID 108578004
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
1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108606504
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(4-methoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625878
1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108577743

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one (CID 108677184) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one is COc1cccc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2cccc3ccccc23)c1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
The InChIKey is FVRUMSCMQXAITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-15-26(34-16(2)28-15)24(30)22-23(21-13-6-9-17-8-4-5-12-20(17)21)29(27(32)25(22)31)18-10-7-11-19(14-18)33-3/h4-14,23,31H,1-3H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one has a molecular weight of 470.55 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108677184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).