5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one

C15H11NO4S — CID 135928004

IUPAC5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCOc1ccc(-n2c(=O)oc3cccc(O)c3c2=S)cc1
InChIInChI=1S/C15H11NO4S/c1-19-10-7-5-9(6-8-10)16-14(21)13-11(17)3-2-4-12(13)20-15(16)18/h2-8,17H,1H3
InChIKeyCQGWSAFRQNUPMJ-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.03
Rot. Bonds2

About 5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one

5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 135928004) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID135928004
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCOc1ccc(-n2c(=O)oc3cccc(O)c3c2=S)cc1
InChIInChI=1S/C15H11NO4S/c1-19-10-7-5-9(6-8-10)16-14(21)13-11(17)3-2-4-12(13)20-15(16)18/h2-8,17H,1H3
InChIKeyCQGWSAFRQNUPMJ-UHFFFAOYSA-N
XLogP3.03
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one
CID 102213228
3-hydroxy-1-(4-methoxyphenyl)quinolin-2-one
CID 140970646
(4-methoxyphenyl)-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
CID 683815
4-bromo-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 139230707
1-(4-methoxyphenyl)-3-methylchromeno[4,3-b]pyrrol-4-one
CID 164681987
3-(4-methoxyphenyl)-2-oxo-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carbaldehyde
CID 16752230
1,4-dihydroxy-7-methoxyxanthen-9-one
CID 15819467
2-amino-3-(4-methoxyphenyl)quinazolin-4-one
CID 71652488
5-fluoro-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 112598223
5-methoxy-3-(4-methoxyphenyl)-1,3-oxazol-2-one
CID 22728491
3-(3-methoxybenzoyl)-1,3-benzoxazol-2-one
CID 20965381
2-(2-hydroxy-5-methoxyphenyl)-1,3-benzoxazin-4-one
CID 135763141

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (CID 135928004) is 5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is COc1ccc(-n2c(=O)oc3cccc(O)c3c2=S)cc1.
What is the InChIKey of 5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is CQGWSAFRQNUPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-19-10-7-5-9(6-8-10)16-14(21)13-11(17)3-2-4-12(13)20-15(16)18/h2-8,17H,1H3.
What are the key properties of 5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 301.32 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 135928004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).