ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C33H36N2O8S — CID 98382282

IUPACethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC
InChIInChI=1S/C33H36N2O8S/c1-6-9-14-42-24-13-10-20(17-25(24)40-7-2)27-26(28(36)21-11-12-23-22(16-21)15-18(4)43-23)29(37)31(38)35(27)33-34-19(5)30(44-33)32(39)41-8-3/h10-13,16-18,27,36H,6-9,14-15H2,1-5H3/b28-26+/t18-,27+/m0/s1
InChIKeyFQQGDAFKVHBLNE-NSOCNUKWSA-N
MW620.72 g/mol
LogP6.16
Rot. Bonds11

About ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98382282) has the molecular formula C33H36N2O8S and a molecular weight of 620.72 g/mol. Its IUPAC name is ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID98382282
Molecular FormulaC33H36N2O8S
Molecular Weight620.72 g/mol
Exact Mass620.22
IUPAC Nameethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC
InChIInChI=1S/C33H36N2O8S/c1-6-9-14-42-24-13-10-20(17-25(24)40-7-2)27-26(28(36)21-11-12-23-22(16-21)15-18(4)43-23)29(37)31(38)35(27)33-34-19(5)30(44-33)32(39)41-8-3/h10-13,16-18,27,36H,6-9,14-15H2,1-5H3/b28-26+/t18-,27+/m0/s1
InChIKeyFQQGDAFKVHBLNE-NSOCNUKWSA-N
XLogP6.16
TPSA124.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98380036
ethyl 2-[(3Z)-2-(3,4-diethoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 45128674
ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98380801
methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4977679
ethyl 2-[(3E)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6238221
ethyl 2-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 45128528
prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98188317
ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4509962
methyl 2-[(2R,3E)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98379254
methyl 2-[(3E)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6134003
(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 6238615
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 75095634

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98382282) is ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC.
What is the InChIKey of ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FQQGDAFKVHBLNE-NSOCNUKWSA-N. The full InChI is InChI=1S/C33H36N2O8S/c1-6-9-14-42-24-13-10-20(17-25(24)40-7-2)27-26(28(36)21-11-12-23-22(16-21)15-18(4)43-23)29(37)31(38)35(27)33-34-19(5)30(44-33)32(39)41-8-3/h10-13,16-18,27,36H,6-9,14-15H2,1-5H3/b28-26+/t18-,27+/m0/s1.
What are the key properties of ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 620.72 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98382282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).