methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C24H22N2O7S — CID 6291810

IUPACmethyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C)o2)c1
InChIInChI=1S/C24H22N2O7S/c1-5-32-15-8-6-7-14(11-15)19(27)17-18(16-10-9-12(2)33-16)26(22(29)20(17)28)24-25-13(3)21(34-24)23(30)31-4/h6-11,18,27H,5H2,1-4H3/b19-17+
InChIKeyBRXFYURNSADPFJ-HTXNQAPBSA-N
MW482.51 g/mol
LogP4.16
Rot. Bonds6

About methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6291810) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6291810
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Namemethyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C)o2)c1
InChIInChI=1S/C24H22N2O7S/c1-5-32-15-8-6-7-14(11-15)19(27)17-18(16-10-9-12(2)33-16)26(22(29)20(17)28)24-25-13(3)21(34-24)23(30)31-4/h6-11,18,27H,5H2,1-4H3/b19-17+
InChIKeyBRXFYURNSADPFJ-HTXNQAPBSA-N
XLogP4.16
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5184516
methyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5172780
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 6275910
methyl 2-[4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5169510
methyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5169507
methyl 2-[4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5172596
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-[(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-[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6298839
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
methyl 2-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6294508
methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5181551

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6291810) is methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C)o2)c1.
What is the InChIKey of methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BRXFYURNSADPFJ-HTXNQAPBSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-5-32-15-8-6-7-14(11-15)19(27)17-18(16-10-9-12(2)33-16)26(22(29)20(17)28)24-25-13(3)21(34-24)23(30)31-4/h6-11,18,27H,5H2,1-4H3/b19-17+.
What are the key properties of methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 482.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6291810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).