5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione

C27H28N2O4S — CID 91808542

IUPAC5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1
InChIInChI=1S/C27H28N2O4S/c1-16(2)13-23(30)24-25(21-8-6-5-7-19(21)14-33-4)29(27(32)26(24)31)20-11-9-18(10-12-20)22-15-34-17(3)28-22/h5-12,15-16,24-25H,13-14H2,1-4H3
InChIKeyDJKGFDNQMSISGE-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.15
Rot. Bonds8

About 5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione

5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808542) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808542
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1
InChIInChI=1S/C27H28N2O4S/c1-16(2)13-23(30)24-25(21-8-6-5-7-19(21)14-33-4)29(27(32)26(24)31)20-11-9-18(10-12-20)22-15-34-17(3)28-22/h5-12,15-16,24-25H,13-14H2,1-4H3
InChIKeyDJKGFDNQMSISGE-UHFFFAOYSA-N
XLogP5.15
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione (CID 91808542) is 5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione is COCc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1.
What is the InChIKey of 5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is DJKGFDNQMSISGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-16(2)13-23(30)24-25(21-8-6-5-7-19(21)14-33-4)29(27(32)26(24)31)20-11-9-18(10-12-20)22-15-34-17(3)28-22/h5-12,15-16,24-25H,13-14H2,1-4H3.
What are the key properties of 5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione?
5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 476.60 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).