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

C28H25FN2O6S — CID 3316065

IUPACprop-2-enyl 2-[3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCC)c(C)c3)C2c2ccccc2F)nc1C
InChIInChI=1S/C28H25FN2O6S/c1-5-13-37-27(35)25-16(4)30-28(38-25)31-22(18-9-7-8-10-19(18)29)21(24(33)26(31)34)23(32)17-11-12-20(36-6-2)15(3)14-17/h5,7-12,14,22,32H,1,6,13H2,2-4H3
InChIKeyHOHONQQTULXEPR-UHFFFAOYSA-N
MW536.58 g/mol
LogP5.27
Rot. Bonds8

About 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

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 (PubChem CID 3316065) has the molecular formula C28H25FN2O6S and a molecular weight of 536.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-2-enyl 2-[3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3316065
Molecular FormulaC28H25FN2O6S
Molecular Weight536.58 g/mol
Exact Mass536.14
IUPAC Nameprop-2-enyl 2-[3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCC)c(C)c3)C2c2ccccc2F)nc1C
InChIInChI=1S/C28H25FN2O6S/c1-5-13-37-27(35)25-16(4)30-28(38-25)31-22(18-9-7-8-10-19(18)29)21(24(33)26(31)34)23(32)17-11-12-20(36-6-2)15(3)14-17/h5,7-12,14,22,32H,1,6,13H2,2-4H3
InChIKeyHOHONQQTULXEPR-UHFFFAOYSA-N
XLogP5.27
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.27
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'}

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Related Compounds

prop-2-enyl 2-[(2R,3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98188296
prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27301563
prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4055592
ethyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 41085279
methyl 2-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40528613
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-[(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
prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98188428
prop-2-enyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123804
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCC)c(C)c3)C2c2ccccc2F)nc1C.
What is the InChIKey of 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?
The InChIKey is HOHONQQTULXEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O6S/c1-5-13-37-27(35)25-16(4)30-28(38-25)31-22(18-9-7-8-10-19(18)29)21(24(33)26(31)34)23(32)17-11-12-20(36-6-2)15(3)14-17/h5,7-12,14,22,32H,1,6,13H2,2-4H3.
What are the key properties of 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?
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 has a molecular weight of 536.58 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3316065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).