[2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate

C17H13NO3S — CID 118509668

IUPAC[2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccccc3c(=S)o2)cc1C
InChIInChI=1S/C17H13NO3S/c1-10-9-12(7-8-15(10)20-11(2)19)16-18-14-6-4-3-5-13(14)17(22)21-16/h3-9H,1-2H3
InChIKeyPKHLPIRBQJLVQG-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.46
Rot. Bonds2

About [2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate

[2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate (PubChem CID 118509668) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is [2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate
PubChem CID118509668
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name[2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccccc3c(=S)o2)cc1C
InChIInChI=1S/C17H13NO3S/c1-10-9-12(7-8-15(10)20-11(2)19)16-18-14-6-4-3-5-13(14)17(22)21-16/h3-9H,1-2H3
InChIKeyPKHLPIRBQJLVQG-UHFFFAOYSA-N
XLogP4.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate
CID 118509695
[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
CID 118509683
bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate
CID 3098427
(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 9321741
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81334050
[4-chloro-2-[4-(4-methylphenyl)quinazolin-2-yl]phenyl] acetate
CID 146165991
2-[6-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-3,1-benzoxazin-4-one
CID 13267780
[4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate
CID 752385
(2-methyl-4-thiophen-2-ylphenyl) acetate
CID 174371049
2-(4-acetyloxyphenyl)quinoline-4-carboxylic acid
CID 67205145
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
[2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate
CID 46089045

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate?
The IUPAC name of [2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate (CID 118509668) is [2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate.
What is the SMILES notation for [2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate?
The canonical SMILES for [2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc3ccccc3c(=S)o2)cc1C.
What is the InChIKey of [2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate?
The InChIKey is PKHLPIRBQJLVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-10-9-12(7-8-15(10)20-11(2)19)16-18-14-6-4-3-5-13(14)17(22)21-16/h3-9H,1-2H3.
What are the key properties of [2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate?
[2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate has a molecular weight of 311.36 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate is sourced from PubChem (CID 118509668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).