1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one

C31H26N2O6S — CID 108720585

IUPAC1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C31H26N2O6S/c1-17(2)39-22-12-9-19(10-13-22)26-25(27(34)29-18(3)32-30(40-29)20-7-5-4-6-8-20)28(35)31(36)33(26)21-11-14-23-24(15-21)38-16-37-23/h4-15,17,26,35H,16H2,1-3H3
InChIKeyYEFMYLDCLDXIEI-UHFFFAOYSA-N
MW554.62 g/mol
LogP6.42
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one

1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one (PubChem CID 108720585) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
PubChem CID108720585
Molecular FormulaC31H26N2O6S
Molecular Weight554.62 g/mol
Exact Mass554.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C31H26N2O6S/c1-17(2)39-22-12-9-19(10-13-22)26-25(27(34)29-18(3)32-30(40-29)20-7-5-4-6-8-20)28(35)31(36)33(26)21-11-14-23-24(15-21)38-16-37-23/h4-15,17,26,35H,16H2,1-3H3
InChIKeyYEFMYLDCLDXIEI-UHFFFAOYSA-N
XLogP6.42
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108675793
1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108575456
4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108586197
2-(4-fluorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108600735
2-(4-ethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108595056
4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108697765
4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108616590
1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679692
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 108595525
1-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108639001
2-(4-tert-butylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2H-pyrrol-5-one
CID 108585621
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one
CID 108677794

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one (CID 108720585) is 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one is Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The InChIKey is YEFMYLDCLDXIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-17(2)39-22-12-9-19(10-13-22)26-25(27(34)29-18(3)32-30(40-29)20-7-5-4-6-8-20)28(35)31(36)33(26)21-11-14-23-24(15-21)38-16-37-23/h4-15,17,26,35H,16H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one has a molecular weight of 554.62 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108720585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).