2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one

C31H28N2O5S — CID 108693157

IUPAC2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H28N2O5S/c1-4-38-24-16-12-21(13-17-24)26-25(27(34)29-19(2)32-30(39-29)22-8-6-5-7-9-22)28(35)31(36)33(26)18-20-10-14-23(37-3)15-11-20/h5-17,26,35H,4,18H2,1-3H3
InChIKeyLLAFSNVTTYIPNZ-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.30
Rot. Bonds9

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

2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (PubChem CID 108693157) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
PubChem CID108693157
Molecular FormulaC31H28N2O5S
Molecular Weight540.64 g/mol
Exact Mass540.17
IUPAC Name2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H28N2O5S/c1-4-38-24-16-12-21(13-17-24)26-25(27(34)29-19(2)32-30(39-29)22-8-6-5-7-9-22)28(35)31(36)33(26)18-20-10-14-23(37-3)15-11-20/h5-17,26,35H,4,18H2,1-3H3
InChIKeyLLAFSNVTTYIPNZ-UHFFFAOYSA-N
XLogP6.30
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108693156
2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108594795
ethyl 4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108708249
4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592186
2-(4-ethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108595056
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635397
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
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108585849
2-(4-fluorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108643009
4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108592968
2-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108600296
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 108595525

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (CID 108693157) is 2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The InChIKey is LLAFSNVTTYIPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-4-38-24-16-12-21(13-17-24)26-25(27(34)29-19(2)32-30(39-29)22-8-6-5-7-9-22)28(35)31(36)33(26)18-20-10-14-23(37-3)15-11-20/h5-17,26,35H,4,18H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one has a molecular weight of 540.64 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108693157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).