1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione

C22H21N3O2S — CID 30862352

IUPAC1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)cnc1SCCN1C(=O)CCC1=O
InChIInChI=1S/C22H21N3O2S/c1-24-19(18-9-7-17(8-10-18)16-5-3-2-4-6-16)15-23-22(24)28-14-13-25-20(26)11-12-21(25)27/h2-10,15H,11-14H2,1H3
InChIKeyKRJRWCAFQRXZAH-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.00
Rot. Bonds6

About 1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione

1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione (PubChem CID 30862352) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
PubChem CID30862352
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)cnc1SCCN1C(=O)CCC1=O
InChIInChI=1S/C22H21N3O2S/c1-24-19(18-9-7-17(8-10-18)16-5-3-2-4-6-16)15-23-22(24)28-14-13-25-20(26)11-12-21(25)27/h2-10,15H,11-14H2,1H3
InChIKeyKRJRWCAFQRXZAH-UHFFFAOYSA-N
XLogP4.00
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione (CID 30862352) is 1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione is Cn1c(-c2ccc(-c3ccccc3)cc2)cnc1SCCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione?
The InChIKey is KRJRWCAFQRXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-24-19(18-9-7-17(8-10-18)16-5-3-2-4-6-16)15-23-22(24)28-14-13-25-20(26)11-12-21(25)27/h2-10,15H,11-14H2,1H3.
What are the key properties of 1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione?
1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione has a molecular weight of 391.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 30862352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).