ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H21N3O7S — CID 6188884

IUPACethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C26H21N3O7S/c1-3-36-25(33)23-15(2)27-26(37-23)28-21(17-10-12-18(13-11-17)29(34)35)20(22(31)24(28)32)19(30)14-9-16-7-5-4-6-8-16/h4-14,21,31H,3H2,1-2H3/b14-9+
InChIKeySASQZUWZLCGIRQ-NTEUORMPSA-N
MW519.54 g/mol
LogP4.72
Rot. Bonds8

About ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6188884) has the molecular formula C26H21N3O7S and a molecular weight of 519.54 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6188884
Molecular FormulaC26H21N3O7S
Molecular Weight519.54 g/mol
Exact Mass519.11
IUPAC Nameethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C26H21N3O7S/c1-3-36-25(33)23-15(2)27-26(37-23)28-21(17-10-12-18(13-11-17)29(34)35)20(22(31)24(28)32)19(30)14-9-16-7-5-4-6-8-16/h4-14,21,31H,3H2,1-2H3/b14-9+
InChIKeySASQZUWZLCGIRQ-NTEUORMPSA-N
XLogP4.72
TPSA139.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696134
ethyl 2-[4-hydroxy-2-(3-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188882
ethyl 2-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188909
ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696156
ethyl 2-[2-(3-chlorophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696167
prop-2-enyl 2-[4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696186
prop-2-enyl 2-[2-(4-ethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696195
ethyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188894
methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696094
ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696169
methyl 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27305587
prop-2-enyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188950

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6188884) is ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2ccc([N+](=O)[O-])cc2)nc1C.
What is the InChIKey of ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SASQZUWZLCGIRQ-NTEUORMPSA-N. The full InChI is InChI=1S/C26H21N3O7S/c1-3-36-25(33)23-15(2)27-26(37-23)28-21(17-10-12-18(13-11-17)29(34)35)20(22(31)24(28)32)19(30)14-9-16-7-5-4-6-8-16/h4-14,21,31H,3H2,1-2H3/b14-9+.
What are the key properties of ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 519.54 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6188884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).