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

C19H14N2O6S — CID 7836421

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C1COc2ccc(C(=O)COC(=O)CSc3nc4ccccc4o3)cc2N1
InChIInChI=1S/C19H14N2O6S/c22-14(11-5-6-15-13(7-11)20-17(23)9-25-15)8-26-18(24)10-28-19-21-12-3-1-2-4-16(12)27-19/h1-7H,8-10H2,(H,20,23)
InChIKeyZEWBYTUGOVXKLR-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.68
Rot. Bonds6

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7836421) has the molecular formula C19H14N2O6S and a molecular weight of 398.40 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7836421
Molecular FormulaC19H14N2O6S
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C1COc2ccc(C(=O)COC(=O)CSc3nc4ccccc4o3)cc2N1
InChIInChI=1S/C19H14N2O6S/c22-14(11-5-6-15-13(7-11)20-17(23)9-25-15)8-26-18(24)10-28-19-21-12-3-1-2-4-16(12)27-19/h1-7H,8-10H2,(H,20,23)
InChIKeyZEWBYTUGOVXKLR-UHFFFAOYSA-N
XLogP2.68
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(benzotriazol-1-yl)acetate
CID 4104850
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
CID 7755416
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 23934910
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-phenyl-2-phenylsulfanylacetate
CID 23734558
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3552776
[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] 3-cyclohexylpropanoate
CID 8815801
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 23826669
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2586208

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7836421) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is O=C1COc2ccc(C(=O)COC(=O)CSc3nc4ccccc4o3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is ZEWBYTUGOVXKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O6S/c22-14(11-5-6-15-13(7-11)20-17(23)9-25-15)8-26-18(24)10-28-19-21-12-3-1-2-4-16(12)27-19/h1-7H,8-10H2,(H,20,23).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 398.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7836421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).