ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate

C23H18N2O5S — CID 136649763

IUPACethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3nccs3)c2-c2ccccc2)cc1
InChIInChI=1S/C23H18N2O5S/c1-2-30-23(29)15-8-10-16(11-9-15)25-18(14-6-4-3-5-7-14)17(20(27)22(25)28)19(26)21-24-12-13-31-21/h3-13,27-28H,2H2,1H3
InChIKeyAHTNSBBQFVQLHI-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.42
Rot. Bonds6

About ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate

ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate (PubChem CID 136649763) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate
PubChem CID136649763
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Nameethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3nccs3)c2-c2ccccc2)cc1
InChIInChI=1S/C23H18N2O5S/c1-2-30-23(29)15-8-10-16(11-9-15)25-18(14-6-4-3-5-7-14)17(20(27)22(25)28)19(26)21-24-12-13-31-21/h3-13,27-28H,2H2,1H3
InChIKeyAHTNSBBQFVQLHI-UHFFFAOYSA-N
XLogP4.42
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate 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

ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
CID 90839503
ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
CID 90822104
ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
CID 90699805
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
[4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone
CID 123945953
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
1-[4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone
CID 90983981
ethyl 5-(2-ethoxy-2-oxoethyl)-4-hydroxy-1,2-diphenylpyrrole-3-carboxylate
CID 134158522
ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate
CID 39373772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate (CID 136649763) is ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3nccs3)c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate?
The InChIKey is AHTNSBBQFVQLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-2-30-23(29)15-8-10-16(11-9-15)25-18(14-6-4-3-5-7-14)17(20(27)22(25)28)19(26)21-24-12-13-31-21/h3-13,27-28H,2H2,1H3.
What are the key properties of ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate?
ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate has a molecular weight of 434.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 136649763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).