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

C31H25FN2O6S — CID 6019927

IUPACmethyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)C2c2ccc(F)cc2)nc1C
InChIInChI=1S/C31H25FN2O6S/c1-17-15-22(40-16-19-7-5-4-6-8-19)13-14-23(17)26(35)24-25(20-9-11-21(32)12-10-20)34(29(37)27(24)36)31-33-18(2)28(41-31)30(38)39-3/h4-15,25,35H,16H2,1-3H3/b26-24+
InChIKeyBALBVIOTKHBNPK-SHHOIMCASA-N
MW572.61 g/mol
LogP5.89
Rot. Bonds7

About 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

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 (PubChem CID 6019927) has the molecular formula C31H25FN2O6S and a molecular weight of 572.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6019927
Molecular FormulaC31H25FN2O6S
Molecular Weight572.61 g/mol
Exact Mass572.14
IUPAC Namemethyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)C2c2ccc(F)cc2)nc1C
InChIInChI=1S/C31H25FN2O6S/c1-17-15-22(40-16-19-7-5-4-6-8-19)13-14-23(17)26(35)24-25(20-9-11-21(32)12-10-20)34(29(37)27(24)36)31-33-18(2)28(41-31)30(38)39-3/h4-15,25,35H,16H2,1-3H3/b26-24+
InChIKeyBALBVIOTKHBNPK-SHHOIMCASA-N
XLogP5.89
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.89
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3774190
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
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
ethyl 2-[2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3525106
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-[4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4314877
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-[4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2,3-dioxo-5-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4702909
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
methyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5169507
(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6115744
methyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6247067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)C2c2ccc(F)cc2)nc1C.
What is the InChIKey of 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?
The InChIKey is BALBVIOTKHBNPK-SHHOIMCASA-N. The full InChI is InChI=1S/C31H25FN2O6S/c1-17-15-22(40-16-19-7-5-4-6-8-19)13-14-23(17)26(35)24-25(20-9-11-21(32)12-10-20)34(29(37)27(24)36)31-33-18(2)28(41-31)30(38)39-3/h4-15,25,35H,16H2,1-3H3/b26-24+.
What are the key properties of 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?
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 has a molecular weight of 572.61 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6019927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).