1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C27H30N2O4S — CID 91808530

IUPAC1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(C3=NCCS3)cc2)C1c1ccccc1OC(C)C
InChIInChI=1S/C27H30N2O4S/c1-16(2)15-21(30)23-24(20-7-5-6-8-22(20)33-17(3)4)29(27(32)25(23)31)19-11-9-18(10-12-19)26-28-13-14-34-26/h5-12,16-17,23-24H,13-15H2,1-4H3
InChIKeyDUACVKBUNMEQDX-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.86
Rot. Bonds8

About 1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 91808530) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID91808530
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(C3=NCCS3)cc2)C1c1ccccc1OC(C)C
InChIInChI=1S/C27H30N2O4S/c1-16(2)15-21(30)23-24(20-7-5-6-8-22(20)33-17(3)4)29(27(32)25(23)31)19-11-9-18(10-12-19)26-28-13-14-34-26/h5-12,16-17,23-24H,13-15H2,1-4H3
InChIKeyDUACVKBUNMEQDX-UHFFFAOYSA-N
XLogP4.86
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808499
4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808457
4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808503
5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
CID 91808471
4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 91808535
5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808451
4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808470
(5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808481
5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione
CID 91808542
4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 91808587
5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808395
(5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808344

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 91808530) is 1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CC(C)CC(=O)C1C(=O)C(=O)N(c2ccc(C3=NCCS3)cc2)C1c1ccccc1OC(C)C.
What is the InChIKey of 1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is DUACVKBUNMEQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-16(2)15-21(30)23-24(20-7-5-6-8-22(20)33-17(3)4)29(27(32)25(23)31)19-11-9-18(10-12-19)26-28-13-14-34-26/h5-12,16-17,23-24H,13-15H2,1-4H3.
What are the key properties of 1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 478.61 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).