[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate

C18H16NO7PS — CID 58178067

IUPAC[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate
SMILESCSc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1OP(=O)(O)O
InChIInChI=1S/C18H16NO7PS/c1-10-5-12(7-15-18(10)24-9-23-15)17-13(8-25-19-17)11-3-4-16(28-2)14(6-11)26-27(20,21)22/h3-8H,9H2,1-2H3,(H2,20,21,22)
InChIKeyFCLYWMDLTNVEPP-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.24
Rot. Bonds5

About [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate

[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate (PubChem CID 58178067) has the molecular formula C18H16NO7PS and a molecular weight of 421.37 g/mol. Its IUPAC name is [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate
PubChem CID58178067
Molecular FormulaC18H16NO7PS
Molecular Weight421.37 g/mol
Exact Mass421.04
IUPAC Name[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate
SMILESCSc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1OP(=O)(O)O
InChIInChI=1S/C18H16NO7PS/c1-10-5-12(7-15-18(10)24-9-23-15)17-13(8-25-19-17)11-3-4-16(28-2)14(6-11)26-27(20,21)22/h3-8H,9H2,1-2H3,(H2,20,21,22)
InChIKeyFCLYWMDLTNVEPP-UHFFFAOYSA-N
XLogP4.24
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate?
The IUPAC name of [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate (CID 58178067) is [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate.
What is the SMILES notation for [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate?
The canonical SMILES for [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate is CSc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1OP(=O)(O)O.
What is the InChIKey of [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate?
The InChIKey is FCLYWMDLTNVEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO7PS/c1-10-5-12(7-15-18(10)24-9-23-15)17-13(8-25-19-17)11-3-4-16(28-2)14(6-11)26-27(20,21)22/h3-8H,9H2,1-2H3,(H2,20,21,22).
What are the key properties of [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate?
[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate has a molecular weight of 421.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate is sourced from PubChem (CID 58178067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).