methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H26N2O7S — CID 98133235

IUPACmethyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C28H26N2O7S/c1-6-13-37-19-11-12-20(15(2)14-19)23(31)21-22(17-7-9-18(35-4)10-8-17)30(26(33)24(21)32)28-29-16(3)25(38-28)27(34)36-5/h6-12,14,22,31H,1,13H2,2-5H3/t22-/m0/s1
InChIKeyGZVJJXOHTUREAF-QFIPXVFZSA-N
MW534.59 g/mol
LogP4.75
Rot. Bonds8

About methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98133235) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID98133235
Molecular FormulaC28H26N2O7S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC Namemethyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C28H26N2O7S/c1-6-13-37-19-11-12-20(15(2)14-19)23(31)21-22(17-7-9-18(35-4)10-8-17)30(26(33)24(21)32)28-29-16(3)25(38-28)27(34)36-5/h6-12,14,22,31H,1,13H2,2-5H3/t22-/m0/s1
InChIKeyGZVJJXOHTUREAF-QFIPXVFZSA-N
XLogP4.75
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.75
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3491861
methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98378484
ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3563486
prop-2-enyl 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98188690
methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 94483634
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-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6061240
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
methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6019927
ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6085669
prop-2-enyl 2-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 117064828
prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6117004

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98133235) is methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)c(C)c1.
What is the InChIKey of methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GZVJJXOHTUREAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-6-13-37-19-11-12-20(15(2)14-19)23(31)21-22(17-7-9-18(35-4)10-8-17)30(26(33)24(21)32)28-29-16(3)25(38-28)27(34)36-5/h6-12,14,22,31H,1,13H2,2-5H3/t22-/m0/s1.
What are the key properties of methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98133235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).