[2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate

C18H15NO3S — CID 118509695

IUPAC[2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(C)c(-c2nc3ccccc3c(=S)o2)cc1C
InChIInChI=1S/C18H15NO3S/c1-10-9-16(21-12(3)20)11(2)8-14(10)17-19-15-7-5-4-6-13(15)18(23)22-17/h4-9H,1-3H3
InChIKeyBAPZJEIKSMJSPI-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.77
Rot. Bonds2

About [2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate

[2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate (PubChem CID 118509695) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is [2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate
PubChem CID118509695
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name[2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(C)c(-c2nc3ccccc3c(=S)o2)cc1C
InChIInChI=1S/C18H15NO3S/c1-10-9-16(21-12(3)20)11(2)8-14(10)17-19-15-7-5-4-6-13(15)18(23)22-17/h4-9H,1-3H3
InChIKeyBAPZJEIKSMJSPI-UHFFFAOYSA-N
XLogP4.77
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.77
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-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate
CID 118509668
[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate
CID 143844163
(4-hydroxy-2-methyl-5-phenylphenyl) acetate
CID 10728858
(3,4-dimethylquinolin-2-yl) acetate
CID 175492978
[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
CID 118509683
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
(6-methylphenazin-1-yl) acetate
CID 610919
2-(4-acetyloxyphenyl)quinoline-4-carboxylic acid
CID 67205145
2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 143956178
(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate
CID 92644445
(9-acetyloxyphenazin-1-yl) acetate
CID 611384
[4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate
CID 4158404

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate?
The IUPAC name of [2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate (CID 118509695) is [2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate.
What is the SMILES notation for [2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate?
The canonical SMILES for [2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate is CC(=O)Oc1cc(C)c(-c2nc3ccccc3c(=S)o2)cc1C.
What is the InChIKey of [2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate?
The InChIKey is BAPZJEIKSMJSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-10-9-16(21-12(3)20)11(2)8-14(10)17-19-15-7-5-4-6-13(15)18(23)22-17/h4-9H,1-3H3.
What are the key properties of [2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate?
[2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate has a molecular weight of 325.39 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate is sourced from PubChem (CID 118509695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).