2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C22H27N3O5S — CID 661119

IUPAC2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1OC
InChIInChI=1S/C22H27N3O5S/c1-12-21(31-13(2)23-12)18(26)16-17(14-8-7-9-15(29-5)20(14)30-6)25(11-10-24(3)4)22(28)19(16)27/h7-9,17,27H,10-11H2,1-6H3
InChIKeyNWGAWUJYSCEKGS-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.92
Rot. Bonds8

About 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 661119) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID661119
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1OC
InChIInChI=1S/C22H27N3O5S/c1-12-21(31-13(2)23-12)18(26)16-17(14-8-7-9-15(29-5)20(14)30-6)25(11-10-24(3)4)22(28)19(16)27/h7-9,17,27H,10-11H2,1-6H3
InChIKeyNWGAWUJYSCEKGS-UHFFFAOYSA-N
XLogP2.92
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,5-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 661145
1-(2-(dimethylamino)ethyl)-4-(2,4-dimethylthiazole-5-carbonyl)-3-hydroxy-5-(4-methoxyphenyl)-1H-pyrrol-2(5H)-one
CID 661166
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-3-hydroxy-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-3-pyrrolin-2-one
CID 661230
2-(2,3-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 661086
5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 661159
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-3-hydroxy-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-3-pyrrolin-2-one
CID 661183
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-1-[2-(dimethylamino)ethyl]-3-hydr oxy-5-(3,4,5-trimethoxyphenyl)-3-pyrrolin-2-one
CID 661210
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 661350
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 127039134
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 127039135
4-(3,4-dimethoxyphenyl)-N,N-diethyl-2-methyl-1,3-thiazole-5-carboxamide
CID 76309367
4-(3,4-dimethoxyphenyl)-N,N,2-trimethyl-1,3-thiazole-5-carboxamide
CID 76327502

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 661119) is 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is NWGAWUJYSCEKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-12-21(31-13(2)23-12)18(26)16-17(14-8-7-9-15(29-5)20(14)30-6)25(11-10-24(3)4)22(28)19(16)27/h7-9,17,27H,10-11H2,1-6H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 445.54 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 661119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).