1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C23H18Cl2N2O3S — CID 4735775

IUPAC1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C23H18Cl2N2O3S/c1-12-22(31-13(2)26-12)20(28)18-19(17-15(24)9-6-10-16(17)25)27(23(30)21(18)29)11-14-7-4-3-5-8-14/h3-10,19,29H,11H2,1-2H3
InChIKeyPNTBREZUXPAYIB-UHFFFAOYSA-N
MW473.38 g/mol
LogP5.85
Rot. Bonds5

About 1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4735775) has the molecular formula C23H18Cl2N2O3S and a molecular weight of 473.38 g/mol. Its IUPAC name is 1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID4735775
Molecular FormulaC23H18Cl2N2O3S
Molecular Weight473.38 g/mol
Exact Mass472.04
IUPAC Name1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C23H18Cl2N2O3S/c1-12-22(31-13(2)26-12)20(28)18-19(17-15(24)9-6-10-16(17)25)27(23(30)21(18)29)11-14-7-4-3-5-8-14/h3-10,19,29H,11H2,1-2H3
InChIKeyPNTBREZUXPAYIB-UHFFFAOYSA-N
XLogP5.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735711
2-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735037
2-(2,6-dichlorophenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735402
2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 4735907
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4735724
2-(2,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4735679
2-(2-chloro-6-fluorophenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735252
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108601831
ethyl 2-[2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733585
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-naphthalen-1-yl-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4735685
1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598756
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108692982

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 4735775) is 1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2c(Cl)cccc2Cl)s1.
What is the InChIKey of 1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is PNTBREZUXPAYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3S/c1-12-22(31-13(2)26-12)20(28)18-19(17-15(24)9-6-10-16(17)25)27(23(30)21(18)29)11-14-7-4-3-5-8-14/h3-10,19,29H,11H2,1-2H3.
What are the key properties of 1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 473.38 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4735775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).