4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

C15H12F3N3O2S2 — CID 51124557

IUPAC4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCC(Sc1nccs1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H12F3N3O2S2/c1-8(25-14-19-4-5-24-14)13(23)21-7-12(22)20-10-6-9(15(16,17)18)2-3-11(10)21/h2-6,8H,7H2,1H3,(H,20,22)
InChIKeyCPPWCYXSNSIXKS-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.63
Rot. Bonds3

About 4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 51124557) has the molecular formula C15H12F3N3O2S2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID51124557
Molecular FormulaC15H12F3N3O2S2
Molecular Weight387.41 g/mol
Exact Mass387.03
IUPAC Name4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCC(Sc1nccs1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H12F3N3O2S2/c1-8(25-14-19-4-5-24-14)13(23)21-7-12(22)20-10-6-9(15(16,17)18)2-3-11(10)21/h2-6,8H,7H2,1H3,(H,20,22)
InChIKeyCPPWCYXSNSIXKS-UHFFFAOYSA-N
XLogP3.63
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (CID 51124557) is 4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is CC(Sc1nccs1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is CPPWCYXSNSIXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S2/c1-8(25-14-19-4-5-24-14)13(23)21-7-12(22)20-10-6-9(15(16,17)18)2-3-11(10)21/h2-6,8H,7H2,1H3,(H,20,22).
What are the key properties of 4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 387.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 51124557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).