1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one

C26H27N3O3S — CID 108619969

IUPAC1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C26H27N3O3S/c1-16-9-8-12-19(15-16)21-20(23(31)26(32)29(21)14-13-28(3)4)22(30)24-17(2)27-25(33-24)18-10-6-5-7-11-18/h5-12,15,21,31H,13-14H2,1-4H3
InChIKeyJQKYVWBKZVXTJZ-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.57
Rot. Bonds7

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

1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (PubChem CID 108619969) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
PubChem CID108619969
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C26H27N3O3S/c1-16-9-8-12-19(15-16)21-20(23(31)26(32)29(21)14-13-28(3)4)22(30)24-17(2)27-25(33-24)18-10-6-5-7-11-18/h5-12,15,21,31H,13-14H2,1-4H3
InChIKeyJQKYVWBKZVXTJZ-UHFFFAOYSA-N
XLogP4.57
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108619882
2-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267370
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 2951544
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 5267460
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267375
1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267364
2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267527
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108652069
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 5267360
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 5267617
4-hydroxy-1-(2-hydroxyphenyl)-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108618838
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(5-methylfuran-2-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108660417

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (CID 108619969) is 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is Cc1cccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The InChIKey is JQKYVWBKZVXTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-16-9-8-12-19(15-16)21-20(23(31)26(32)29(21)14-13-28(3)4)22(30)24-17(2)27-25(33-24)18-10-6-5-7-11-18/h5-12,15,21,31H,13-14H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one has a molecular weight of 461.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108619969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).