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

C31H26N2O6S — CID 108708249

IUPACethyl 4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C31H26N2O6S/c1-3-39-31(38)22-11-9-19(10-12-22)17-33-25(20-13-15-23(34)16-14-20)24(27(36)30(33)37)26(35)28-18(2)32-29(40-28)21-7-5-4-6-8-21/h4-16,25,34,36H,3,17H2,1-2H3
InChIKeyDXRFDWPGHOZKJL-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.78
Rot. Bonds8

About 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

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 (PubChem CID 108708249) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID108708249
Molecular FormulaC31H26N2O6S
Molecular Weight554.62 g/mol
Exact Mass554.15
IUPAC Nameethyl 4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C31H26N2O6S/c1-3-39-31(38)22-11-9-19(10-12-22)17-33-25(20-13-15-23(34)16-14-20)24(27(36)30(33)37)26(35)28-18(2)32-29(40-28)21-7-5-4-6-8-21/h4-16,25,34,36H,3,17H2,1-2H3
InChIKeyDXRFDWPGHOZKJL-UHFFFAOYSA-N
XLogP5.78
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
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
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-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108600296
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
2-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108603286
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
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 5267617
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
2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108694933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2ccc(O)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is DXRFDWPGHOZKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-3-39-31(38)22-11-9-19(10-12-22)17-33-25(20-13-15-23(34)16-14-20)24(27(36)30(33)37)26(35)28-18(2)32-29(40-28)21-7-5-4-6-8-21/h4-16,25,34,36H,3,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 554.62 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108708249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).