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

C30H24N2O6S — CID 108675793

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1cccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C30H24N2O6S/c1-3-36-21-11-7-10-19(14-21)25-24(26(33)28-17(2)31-29(39-28)18-8-5-4-6-9-18)27(34)30(35)32(25)20-12-13-22-23(15-20)38-16-37-22/h4-15,25,34H,3,16H2,1-2H3
InChIKeyLCZQBGICAZCQLS-UHFFFAOYSA-N
MW540.60 g/mol
LogP6.03
Rot. Bonds7

About 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

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 (PubChem CID 108675793) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
PubChem CID108675793
Molecular FormulaC30H24N2O6S
Molecular Weight540.60 g/mol
Exact Mass540.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1cccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C30H24N2O6S/c1-3-36-21-11-7-10-19(14-21)25-24(26(33)28-17(2)31-29(39-28)18-8-5-4-6-9-18)27(34)30(35)32(25)20-12-13-22-23(15-20)38-16-37-22/h4-15,25,34H,3,16H2,1-2H3
InChIKeyLCZQBGICAZCQLS-UHFFFAOYSA-N
XLogP6.03
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108675767
2-(4-ethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108595056
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108675966
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108703916
ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108670228
1-(2,3-dimethylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108577744
4-hydroxy-2-(2-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108667193
2-(4-fluorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108600735
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-(4-chlorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108584451
ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate
CID 108673097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 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?
The InChIKey is LCZQBGICAZCQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O6S/c1-3-36-21-11-7-10-19(14-21)25-24(26(33)28-17(2)31-29(39-28)18-8-5-4-6-9-18)27(34)30(35)32(25)20-12-13-22-23(15-20)38-16-37-22/h4-15,25,34H,3,16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 540.60 g/mol, XLogP of 6.03, 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)-2-(3-ethoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108675793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).