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

C19H17NO5S — CID 3917007

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCSc3ccccc3)cc2N1
InChIInChI=1S/C19H17NO5S/c21-16(13-6-7-17-15(10-13)20-18(22)12-24-17)11-25-19(23)8-9-26-14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2,(H,20,22)
InChIKeyIXXHDLIQLLFLPM-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.93
Rot. Bonds7

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate (PubChem CID 3917007) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate
PubChem CID3917007
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCSc3ccccc3)cc2N1
InChIInChI=1S/C19H17NO5S/c21-16(13-6-7-17-15(10-13)20-18(22)12-24-17)11-25-19(23)8-9-26-14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2,(H,20,22)
InChIKeyIXXHDLIQLLFLPM-UHFFFAOYSA-N
XLogP2.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2s)-4-(4-Fluorophenyl)-2-Methyl-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 71660626
6-[4-(2,4-Difluorophenyl)-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 72163477
N-{2-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-methylphenyl}acetamide
CID 2728500
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate
CID 3324537
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
CID 4081703
4-oxo-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-butenoic acid
CID 1472691
6-(3-phenylprop-2-enoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6262674
6-(4-(4-Fluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 57906156
Ethyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 1445529
6-Acetyl-2H-1,4-benzoxazin-3(4H)-one
CID 3641956
[6-(2-Methoxy-phenylcarbamoyl)-2,2-dimethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl]-acetic acid ethyl ester
CID 646770

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate (CID 3917007) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate is O=C1COc2ccc(C(=O)COC(=O)CCSc3ccccc3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate?
The InChIKey is IXXHDLIQLLFLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c21-16(13-6-7-17-15(10-13)20-18(22)12-24-17)11-25-19(23)8-9-26-14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2,(H,20,22).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-phenylsulfanylpropanoate has a molecular weight of 371.41 g/mol, XLogP of 2.93, 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-phenylsulfanylpropanoate is sourced from PubChem (CID 3917007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).