1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C25H23ClN2O5S — CID 108715977

IUPAC1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2cccc(Cl)c2C)ccc1O
InChIInChI=1S/C25H23ClN2O5S/c1-5-33-19-11-15(9-10-18(19)29)21-20(22(30)24-13(3)27-14(4)34-24)23(31)25(32)28(21)17-8-6-7-16(26)12(17)2/h6-11,21,29,31H,5H2,1-4H3
InChIKeyLTARQHUWGXECIL-UHFFFAOYSA-N
MW498.99 g/mol
LogP5.61
Rot. Bonds6

About 1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one

1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108715977) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108715977
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2cccc(Cl)c2C)ccc1O
InChIInChI=1S/C25H23ClN2O5S/c1-5-33-19-11-15(9-10-18(19)29)21-20(22(30)24-13(3)27-14(4)34-24)23(31)25(32)28(21)17-8-6-7-16(26)12(17)2/h6-11,21,29,31H,5H2,1-4H3
InChIKeyLTARQHUWGXECIL-UHFFFAOYSA-N
XLogP5.61
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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)-2-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108716151
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715970
1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108715969
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108691360
1-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108704263
1-(2,5-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108704089
1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735792
1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108577743
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)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 4734550
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734847

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108715977) is 1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2cccc(Cl)c2C)ccc1O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is LTARQHUWGXECIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-5-33-19-11-15(9-10-18(19)29)21-20(22(30)24-13(3)27-14(4)34-24)23(31)25(32)28(21)17-8-6-7-16(26)12(17)2/h6-11,21,29,31H,5H2,1-4H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 498.99 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108715977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).