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

C22H27N3O5S — CID 661159

IUPAC2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C22H27N3O5S/c1-12-21(31-13(2)23-12)19(26)17-18(14-7-8-15(29-5)16(11-14)30-6)25(10-9-24(3)4)22(28)20(17)27/h7-8,11,18,27H,9-10H2,1-6H3
InChIKeyWWWDBCUXHGFVRS-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.92
Rot. Bonds8

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

2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 661159) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID661159
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C22H27N3O5S/c1-12-21(31-13(2)23-12)19(26)17-18(14-7-8-15(29-5)16(11-14)30-6)25(10-9-24(3)4)22(28)20(17)27/h7-8,11,18,27H,9-10H2,1-6H3
InChIKeyWWWDBCUXHGFVRS-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-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-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 661159) is 2-(3,4-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-(3,4-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-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is WWWDBCUXHGFVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-12-21(31-13(2)23-12)19(26)17-18(14-7-8-15(29-5)16(11-14)30-6)25(10-9-24(3)4)22(28)20(17)27/h7-8,11,18,27H,9-10H2,1-6H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
2-(3,4-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-(3,4-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 661159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).