[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C19H16ClNO5S — CID 3552776

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCSc3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C19H16ClNO5S/c20-13-2-4-14(5-3-13)27-8-7-19(24)26-10-16(22)12-1-6-17-15(9-12)21-18(23)11-25-17/h1-6,9H,7-8,10-11H2,(H,21,23)
InChIKeyPUHCIVBUMRUGEK-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.58
Rot. Bonds7

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 3552776) has the molecular formula C19H16ClNO5S and a molecular weight of 405.86 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID3552776
Molecular FormulaC19H16ClNO5S
Molecular Weight405.86 g/mol
Exact Mass405.04
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCSc3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C19H16ClNO5S/c20-13-2-4-14(5-3-13)27-8-7-19(24)26-10-16(22)12-1-6-17-15(9-12)21-18(23)11-25-17/h1-6,9H,7-8,10-11H2,(H,21,23)
InChIKeyPUHCIVBUMRUGEK-UHFFFAOYSA-N
XLogP3.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate with MolForge

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2116223
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548667
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate
CID 8815801
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 51153528
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239539
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2417931
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-phenyl-2-phenylsulfanylacetate
CID 23734558
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 3552776) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C1COc2ccc(C(=O)COC(=O)CCSc3ccc(Cl)cc3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is PUHCIVBUMRUGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5S/c20-13-2-4-14(5-3-13)27-8-7-19(24)26-10-16(22)12-1-6-17-15(9-12)21-18(23)11-25-17/h1-6,9H,7-8,10-11H2,(H,21,23).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 405.86 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 3552776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).