(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H30N2O5S — CID 6267257

IUPAC(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C29H30N2O5S/c1-6-7-14-36-21-12-10-20(11-13-21)24-23(25(33)22-15-16(2)8-9-17(22)3)26(34)28(35)31(24)29-30-18(4)27(37-29)19(5)32/h8-13,15,24,33H,6-7,14H2,1-5H3/b25-23+
InChIKeyWYWCUWHNDCEHBG-WJTDDFOZSA-N
MW518.64 g/mol
LogP6.08
Rot. Bonds8

About (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 6267257) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID6267257
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C29H30N2O5S/c1-6-7-14-36-21-12-10-20(11-13-21)24-23(25(33)22-15-16(2)8-9-17(22)3)26(34)28(35)31(24)29-30-18(4)27(37-29)19(5)32/h8-13,15,24,33H,6-7,14H2,1-5H3/b25-23+
InChIKeyWYWCUWHNDCEHBG-WJTDDFOZSA-N
XLogP6.08
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3E)-2-(4-butoxyphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123633
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5089344
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4232216
ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123621
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
(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 27301079
methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812186
methyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3668203
methyl 2-[(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6147804
methyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4552445
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3417252
ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123620

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 6267257) is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1.
What is the InChIKey of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is WYWCUWHNDCEHBG-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-6-7-14-36-21-12-10-20(11-13-21)24-23(25(33)22-15-16(2)8-9-17(22)3)26(34)28(35)31(24)29-30-18(4)27(37-29)19(5)32/h8-13,15,24,33H,6-7,14H2,1-5H3/b25-23+.
What are the key properties of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 518.64 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6267257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).