5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C22H21ClN4O3S — CID 91896302

IUPAC5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1nc(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H21ClN4O3S/c1-13-21(31-14(2)25-13)19(28)17-18(15-4-6-16(23)7-5-15)27(22(30)20(17)29)10-3-9-26-11-8-24-12-26/h4-8,11-12,17-18H,3,9-10H2,1-2H3
InChIKeyGSTUANMFNJCNCB-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.65
Rot. Bonds7

About 5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 91896302) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID91896302
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1nc(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H21ClN4O3S/c1-13-21(31-14(2)25-13)19(28)17-18(15-4-6-16(23)7-5-15)27(22(30)20(17)29)10-3-9-26-11-8-24-12-26/h4-8,11-12,17-18H,3,9-10H2,1-2H3
InChIKeyGSTUANMFNJCNCB-UHFFFAOYSA-N
XLogP3.65
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 91896302) is 5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is Cc1nc(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)cc2)s1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is GSTUANMFNJCNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-13-21(31-14(2)25-13)19(28)17-18(15-4-6-16(23)7-5-15)27(22(30)20(17)29)10-3-9-26-11-8-24-12-26/h4-8,11-12,17-18H,3,9-10H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 456.96 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91896302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).