4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one

C14H15N3O2S2 — CID 40917838

IUPAC4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@H](SC1=NCCS1)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C14H15N3O2S2/c1-9(21-14-15-6-7-20-14)13(19)17-8-12(18)16-10-4-2-3-5-11(10)17/h2-5,9H,6-8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyHOFHGZIPXLIJRU-VIFPVBQESA-N
MW321.43 g/mol
LogP2.20
Rot. Bonds2

About 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 40917838) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID40917838
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@H](SC1=NCCS1)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C14H15N3O2S2/c1-9(21-14-15-6-7-20-14)13(19)17-8-12(18)16-10-4-2-3-5-11(10)17/h2-5,9H,6-8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyHOFHGZIPXLIJRU-VIFPVBQESA-N
XLogP2.20
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17448087
4-[(2S)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621573
4-[(2R)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621578
4-[(2S)-2-(2-methylfuran-3-yl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 124615475
4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 42897190
4-[(2R)-2-quinazolin-4-ylsulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 41142808
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 132762267
4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8738821
4-[(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8800628
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one (CID 40917838) is 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one is C[C@H](SC1=NCCS1)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is HOFHGZIPXLIJRU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-9(21-14-15-6-7-20-14)13(19)17-8-12(18)16-10-4-2-3-5-11(10)17/h2-5,9H,6-8H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 321.43 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 40917838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).