methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C24H21N3O7S — CID 6290056

IUPACmethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O
InChIInChI=1S/C24H21N3O7S/c1-4-34-16-11-14(5-6-15(16)28)18-17(19(29)13-7-9-25-10-8-13)20(30)22(31)27(18)24-26-12(2)21(35-24)23(32)33-3/h5-11,18,28-29H,4H2,1-3H3/b19-17+
InChIKeyJIRBIWFZEKCSJN-HTXNQAPBSA-N
MW495.51 g/mol
LogP3.36
Rot. Bonds6

About methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6290056) has the molecular formula C24H21N3O7S and a molecular weight of 495.51 g/mol. Its IUPAC name is methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6290056
Molecular FormulaC24H21N3O7S
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC Namemethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O
InChIInChI=1S/C24H21N3O7S/c1-4-34-16-11-14(5-6-15(16)28)18-17(19(29)13-7-9-25-10-8-13)20(30)22(31)27(18)24-26-12(2)21(35-24)23(32)33-3/h5-11,18,28-29H,4H2,1-3H3/b19-17+
InChIKeyJIRBIWFZEKCSJN-HTXNQAPBSA-N
XLogP3.36
TPSA139.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5162167
(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 34063639
methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6290173
ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193908
ethyl 2-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40959456
methyl 2-[(3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6295508
methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5187902
methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6066671
methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3416108
methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4313971
methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4635505
methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5171624

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6290056) is methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O.
What is the InChIKey of methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JIRBIWFZEKCSJN-HTXNQAPBSA-N. The full InChI is InChI=1S/C24H21N3O7S/c1-4-34-16-11-14(5-6-15(16)28)18-17(19(29)13-7-9-25-10-8-13)20(30)22(31)27(18)24-26-12(2)21(35-24)23(32)33-3/h5-11,18,28-29H,4H2,1-3H3/b19-17+.
What are the key properties of methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 495.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6290056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).