methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H22N2O6S — CID 4626749

IUPACmethyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1
InChIInChI=1S/C26H22N2O6S/c1-4-13-34-18-12-8-11-17(14-18)20-19(21(29)16-9-6-5-7-10-16)22(30)24(31)28(20)26-27-15(2)23(35-26)25(32)33-3/h4-12,14,20,29H,1,13H2,2-3H3
InChIKeyCPMSRKGGCPWNHK-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.43
Rot. Bonds7

About methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4626749) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4626749
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Namemethyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1
InChIInChI=1S/C26H22N2O6S/c1-4-13-34-18-12-8-11-17(14-18)20-19(21(29)16-9-6-5-7-10-16)22(30)24(31)28(20)26-27-15(2)23(35-26)25(32)33-3/h4-12,14,20,29H,1,13H2,2-3H3
InChIKeyCPMSRKGGCPWNHK-UHFFFAOYSA-N
XLogP4.43
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4633384
ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3404266
prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6170353
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3404815
methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6118116
methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3640071
methyl 2-[(3E)-2-(3,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812156
prop-2-enyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3279142
methyl 2-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1325080
methyl 2-[2-(4-hydroxyphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4217217
prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3271104
methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6120021

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4626749) is methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1.
What is the InChIKey of methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CPMSRKGGCPWNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-4-13-34-18-12-8-11-17(14-18)20-19(21(29)16-9-6-5-7-10-16)22(30)24(31)28(20)26-27-15(2)23(35-26)25(32)33-3/h4-12,14,20,29H,1,13H2,2-3H3.
What are the key properties of methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4626749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).