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

C21H25N3O4S — CID 661166

IUPAC1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C21H25N3O4S/c1-12-20(29-13(2)22-12)18(25)16-17(14-6-8-15(28-5)9-7-14)24(11-10-23(3)4)21(27)19(16)26/h6-9,17,26H,10-11H2,1-5H3
InChIKeyFPBXZRVDTNPQOW-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.91
Rot. Bonds7

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

1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 661166) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID661166
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C21H25N3O4S/c1-12-20(29-13(2)22-12)18(25)16-17(14-6-8-15(28-5)9-7-14)24(11-10-23(3)4)21(27)19(16)26/h6-9,17,26H,10-11H2,1-5H3
InChIKeyFPBXZRVDTNPQOW-UHFFFAOYSA-N
XLogP2.91
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
1-(2-(dimethylamino)ethyl)-4-(2,4-dimethylthiazole-5-carbonyl)-3-hydroxy-5-(5-methylfuran-2-yl)-1H-pyrrol-2(5H)-one
CID 663820
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038062
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
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-3-hydroxy-5-(5-methyl(2-furyl))-1-(2-morpholin-4-ylethyl)-3-pyrrolin-2-one
CID 664130
4-(2,4-dimethylthiazole-5-carbonyl)-5-(furan-2-yl)-3-hydroxy-1-(2-morpholinoethyl)-1H-pyrrol-2(5H)-one
CID 665775
Ethyl 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate
CID 16191959

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (CID 661166) is 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is FPBXZRVDTNPQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-12-20(29-13(2)22-12)18(25)16-17(14-6-8-15(28-5)9-7-14)24(11-10-23(3)4)21(27)19(16)26/h6-9,17,26H,10-11H2,1-5H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 415.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 661166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).