ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H18Cl2N2O6S — CID 5196288

IUPACethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C26H18Cl2N2O6S/c1-3-35-25(34)23-12(2)29-26(37-23)30-20(14-8-9-15(27)16(28)10-14)19(22(32)24(30)33)21(31)18-11-13-6-4-5-7-17(13)36-18/h4-11,20,32H,3H2,1-2H3
InChIKeyQXIQOEDZDUKSCI-UHFFFAOYSA-N
MW557.41 g/mol
LogP6.46
Rot. Bonds6

About ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5196288) has the molecular formula C26H18Cl2N2O6S and a molecular weight of 557.41 g/mol. Its IUPAC name is ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5196288
Molecular FormulaC26H18Cl2N2O6S
Molecular Weight557.41 g/mol
Exact Mass556.03
IUPAC Nameethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C26H18Cl2N2O6S/c1-3-35-25(34)23-12(2)29-26(37-23)30-20(14-8-9-15(27)16(28)10-14)19(22(32)24(30)33)21(31)18-11-13-6-4-5-7-17(13)36-18/h4-11,20,32H,3H2,1-2H3
InChIKeyQXIQOEDZDUKSCI-UHFFFAOYSA-N
XLogP6.46
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3249025
prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3249219
ethyl 2-[2-(3,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733523
prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3254197
methyl 2-[2-(3,4-dichlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5261102
methyl 2-[3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193749
ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4504095
methyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193522
ethyl 2-[(2R)-2-(3-chlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1323086
methyl 4-[1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3283037
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3598999
(2R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1033480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5196288) is ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Cl)c(Cl)c2)nc1C.
What is the InChIKey of ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QXIQOEDZDUKSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2O6S/c1-3-35-25(34)23-12(2)29-26(37-23)30-20(14-8-9-15(27)16(28)10-14)19(22(32)24(30)33)21(31)18-11-13-6-4-5-7-17(13)36-18/h4-11,20,32H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 557.41 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1-benzofuran-2-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5196288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).