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

C27H23FN2O5S — CID 6123804

IUPACprop-2-enyl 2-[(3E)-3-[(2,5-dimethylphenyl)-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)c3cc(C)ccc3C)C2c2ccccc2F)nc1C
InChIInChI=1S/C27H23FN2O5S/c1-5-12-35-26(34)24-16(4)29-27(36-24)30-21(17-8-6-7-9-19(17)28)20(23(32)25(30)33)22(31)18-13-14(2)10-11-15(18)3/h5-11,13,21,31H,1,12H2,2-4H3/b22-20+
InChIKeyWIBIXDBRLZNZQT-LSDHQDQOSA-N
MW506.56 g/mol
LogP5.18
Rot. Bonds6

About 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

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 (PubChem CID 6123804) has the molecular formula C27H23FN2O5S and a molecular weight of 506.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6123804
Molecular FormulaC27H23FN2O5S
Molecular Weight506.56 g/mol
Exact Mass506.13
IUPAC Nameprop-2-enyl 2-[(3E)-3-[(2,5-dimethylphenyl)-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)c3cc(C)ccc3C)C2c2ccccc2F)nc1C
InChIInChI=1S/C27H23FN2O5S/c1-5-12-35-26(34)24-16(4)29-27(36-24)30-21(17-8-6-7-9-19(17)28)20(23(32)25(30)33)22(31)18-13-14(2)10-11-15(18)3/h5-11,13,21,31H,1,12H2,2-4H3/b22-20+
InChIKeyWIBIXDBRLZNZQT-LSDHQDQOSA-N
XLogP5.18
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-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
prop-2-enyl 2-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123761
prop-2-enyl 2-[(3E)-2-(3,4-dichlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123729
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
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
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
ethyl 2-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123628
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-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2918114
acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)
CID 163330281
prop-2-enyl 2-[2-(4-bromophenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3581630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2ccccc2F)nc1C.
What is the InChIKey of 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?
The InChIKey is WIBIXDBRLZNZQT-LSDHQDQOSA-N. The full InChI is InChI=1S/C27H23FN2O5S/c1-5-12-35-26(34)24-16(4)29-27(36-24)30-21(17-8-6-7-9-19(17)28)20(23(32)25(30)33)22(31)18-13-14(2)10-11-15(18)3/h5-11,13,21,31H,1,12H2,2-4H3/b22-20+.
What are the key properties of 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?
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 has a molecular weight of 506.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6123804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).