7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one

C14H12N2O4S — CID 87432410

IUPAC7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one
SMILESNSOc1ccc2c(c1)OC(=O)N(c1ccc(O)cc1)C2
InChIInChI=1S/C14H12N2O4S/c15-21-20-12-6-1-9-8-16(14(18)19-13(9)7-12)10-2-4-11(17)5-3-10/h1-7,17H,8,15H2
InChIKeyAUUXJNWCWWCVPA-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.81
Rot. Bonds3

About 7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one

7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one (PubChem CID 87432410) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one
PubChem CID87432410
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one
SMILESNSOc1ccc2c(c1)OC(=O)N(c1ccc(O)cc1)C2
InChIInChI=1S/C14H12N2O4S/c15-21-20-12-6-1-9-8-16(14(18)19-13(9)7-12)10-2-4-11(17)5-3-10/h1-7,17H,8,15H2
InChIKeyAUUXJNWCWWCVPA-UHFFFAOYSA-N
XLogP2.81
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one?
The IUPAC name of 7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one (CID 87432410) is 7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one is NSOc1ccc2c(c1)OC(=O)N(c1ccc(O)cc1)C2.
What is the InChIKey of 7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one?
The InChIKey is AUUXJNWCWWCVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c15-21-20-12-6-1-9-8-16(14(18)19-13(9)7-12)10-2-4-11(17)5-3-10/h1-7,17H,8,15H2.
What are the key properties of 7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one?
7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one has a molecular weight of 304.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminosulfanyloxy-3-(4-hydroxyphenyl)-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 87432410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).