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

C18H14NO7PS-2 — CID 58178066

IUPAC[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] 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)/p-2
InChIKeyFCLYWMDLTNVEPP-UHFFFAOYSA-L
MW419.35 g/mol
LogP2.98
Rot. Bonds5

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

[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate (PubChem CID 58178066) has the molecular formula C18H14NO7PS-2 and a molecular weight of 419.35 g/mol. Its IUPAC name is [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate.

Molecular Properties

Compound Name[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate
PubChem CID58178066
Molecular FormulaC18H14NO7PS-2
Molecular Weight419.35 g/mol
Exact Mass419.02
IUPAC Name[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] 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)/p-2
InChIKeyFCLYWMDLTNVEPP-UHFFFAOYSA-L
XLogP2.98
TPSA116.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] phosphate?
The IUPAC name of [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate (CID 58178066) is [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate.
What is the SMILES notation for [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate?
The canonical SMILES for [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] 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] phosphate?
The InChIKey is FCLYWMDLTNVEPP-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of [5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate?
[5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate has a molecular weight of 419.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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] phosphate is sourced from PubChem (CID 58178066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).