N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C14H16N2O5S — CID 6592322

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1CC(=O)Oc2ccccc21)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O5S/c17-13(15-10-5-6-22(19,20)9-10)7-16-8-14(18)21-12-4-2-1-3-11(12)16/h1-4,10H,5-9H2,(H,15,17)/t10-/m0/s1
InChIKeyCVJHVRYYDUAWJR-JTQLQIEISA-N
MW324.36 g/mol
LogP-0.28
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 6592322) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID6592322
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1CC(=O)Oc2ccccc21)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O5S/c17-13(15-10-5-6-22(19,20)9-10)7-16-8-14(18)21-12-4-2-1-3-11(12)16/h1-4,10H,5-9H2,(H,15,17)/t10-/m0/s1
InChIKeyCVJHVRYYDUAWJR-JTQLQIEISA-N
XLogP-0.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51928661
N-benzyl-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837645
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(4-fluorophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837565
N-(4-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837567
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
N-cyclooctyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061409
methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate
CID 96999474
2-(4-benzoylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9223139
N-(1,1-dioxothiolan-3-yl)-2-(2-morpholin-4-ylanilino)acetamide
CID 109001792
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 95153079

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 6592322) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is O=C(CN1CC(=O)Oc2ccccc21)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is CVJHVRYYDUAWJR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O5S/c17-13(15-10-5-6-22(19,20)9-10)7-16-8-14(18)21-12-4-2-1-3-11(12)16/h1-4,10H,5-9H2,(H,15,17)/t10-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 324.36 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 6592322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).