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

C28H24N2O5S — CID 4696186

IUPACprop-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
SMILESC=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccc(C)cc2)nc1C
InChIInChI=1S/C28H24N2O5S/c1-4-16-35-27(34)25-18(3)29-28(36-25)30-23(20-13-10-17(2)11-14-20)22(24(32)26(30)33)21(31)15-12-19-8-6-5-7-9-19/h4-15,23,32H,1,16H2,2-3H3
InChIKeyVGKFQOVRDOVGHJ-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.29
Rot. Bonds8

About 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

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 (PubChem CID 4696186) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID4696186
Molecular FormulaC28H24N2O5S
Molecular Weight500.58 g/mol
Exact Mass500.14
IUPAC Nameprop-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
SMILESC=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccc(C)cc2)nc1C
InChIInChI=1S/C28H24N2O5S/c1-4-16-35-27(34)25-18(3)29-28(36-25)30-23(20-13-10-17(2)11-14-20)22(24(32)26(30)33)21(31)15-12-19-8-6-5-7-9-19/h4-15,23,32H,1,16H2,2-3H3
InChIKeyVGKFQOVRDOVGHJ-UHFFFAOYSA-N
XLogP5.29
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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
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
prop-2-enyl 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 6188943
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-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188884
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-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696156
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
methyl 2-[2-(4-tert-butylphenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188843
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccc(C)cc2)nc1C.
What is the InChIKey of 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?
The InChIKey is VGKFQOVRDOVGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S/c1-4-16-35-27(34)25-18(3)29-28(36-25)30-23(20-13-10-17(2)11-14-20)22(24(32)26(30)33)21(31)15-12-19-8-6-5-7-9-19/h4-15,23,32H,1,16H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 500.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4696186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).