3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C22H20N2O3S2 — CID 4735680

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2cccs2)s1
InChIInChI=1S/C22H20N2O3S2/c1-13-21(29-14(2)23-13)19(25)17-18(16-9-6-12-28-16)24(22(27)20(17)26)11-10-15-7-4-3-5-8-15/h3-9,12,18,26H,10-11H2,1-2H3
InChIKeyYADJWYAEOKOHPY-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.64
Rot. Bonds6

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 4735680) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID4735680
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2cccs2)s1
InChIInChI=1S/C22H20N2O3S2/c1-13-21(29-14(2)23-13)19(25)17-18(16-9-6-12-28-16)24(22(27)20(17)26)11-10-15-7-4-3-5-8-15/h3-9,12,18,26H,10-11H2,1-2H3
InChIKeyYADJWYAEOKOHPY-UHFFFAOYSA-N
XLogP4.64
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 75795540
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-naphthalen-1-yl-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4735685
2-(2,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4735679
2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide
CID 4735694
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[(E)-2-phenylethenyl]-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 6199123
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 2950498
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3318083
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(4-methylphenyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108623061
2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 108694932
1-benzyl-2-(2,6-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735775
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735711
(2R)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7441644

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 4735680) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2cccs2)s1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is YADJWYAEOKOHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-13-21(29-14(2)23-13)19(25)17-18(16-9-6-12-28-16)24(22(27)20(17)26)11-10-15-7-4-3-5-8-15/h3-9,12,18,26H,10-11H2,1-2H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 424.55 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4735680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).