prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C33H27FN2O6S — CID 98188605

IUPACprop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C
InChIInChI=1S/C33H27FN2O6S/c1-4-16-41-32(40)30-20(3)35-33(43-30)36-27(22-10-13-24(34)14-11-22)26(29(38)31(36)39)28(37)23-12-15-25(19(2)17-23)42-18-21-8-6-5-7-9-21/h4-15,17,27,37H,1,16,18H2,2-3H3/b28-26+/t27-/m0/s1
InChIKeyLKRNPROCICLMLG-ONQGDUAMSA-N
MW598.65 g/mol
LogP6.45
Rot. Bonds9

About prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98188605) has the molecular formula C33H27FN2O6S and a molecular weight of 598.65 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID98188605
Molecular FormulaC33H27FN2O6S
Molecular Weight598.65 g/mol
Exact Mass598.16
IUPAC Nameprop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C
InChIInChI=1S/C33H27FN2O6S/c1-4-16-41-32(40)30-20(3)35-33(43-30)36-27(22-10-13-24(34)14-11-22)26(29(38)31(36)39)28(37)23-12-15-25(19(2)17-23)42-18-21-8-6-5-7-9-21/h4-15,17,27,37H,1,16,18H2,2-3H3/b28-26+/t27-/m0/s1
InChIKeyLKRNPROCICLMLG-ONQGDUAMSA-N
XLogP6.45
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 56.45
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'}

Analyze prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 2-[(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6230610
prop-2-enyl 2-[(3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6230619
prop-2-enyl 2-[(2R,3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98188299
prop-2-enyl 2-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98188414
prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6170799
prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27349593
prop-2-enyl 2-[3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3316065
prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4070255
prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4631867
methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98382535
ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3382414
ethyl 2-[2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3555138

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98188605) is prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C.
What is the InChIKey of prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LKRNPROCICLMLG-ONQGDUAMSA-N. The full InChI is InChI=1S/C33H27FN2O6S/c1-4-16-41-32(40)30-20(3)35-33(43-30)36-27(22-10-13-24(34)14-11-22)26(29(38)31(36)39)28(37)23-12-15-25(19(2)17-23)42-18-21-8-6-5-7-9-21/h4-15,17,27,37H,1,16,18H2,2-3H3/b28-26+/t27-/m0/s1.
What are the key properties of prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 598.65 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2S,3E)-2-(4-fluorophenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98188605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).