[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate

C19H20NO7PS — CID 58177940

IUPAC[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate
SMILESCOc1cc(-c2nocc2-c2ccc(SC)c(OP(=O)(O)O)c2)cc(C)c1OC
InChIInChI=1S/C19H20NO7PS/c1-11-7-13(9-16(24-2)19(11)25-3)18-14(10-26-20-18)12-5-6-17(29-4)15(8-12)27-28(21,22)23/h5-10H,1-4H3,(H2,21,22,23)
InChIKeyGQARRNQGTMVXPT-UHFFFAOYSA-N
MW437.41 g/mol
LogP4.53
Rot. Bonds7

About [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate

[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate (PubChem CID 58177940) has the molecular formula C19H20NO7PS and a molecular weight of 437.41 g/mol. Its IUPAC name is [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate
PubChem CID58177940
Molecular FormulaC19H20NO7PS
Molecular Weight437.41 g/mol
Exact Mass437.07
IUPAC Name[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate
SMILESCOc1cc(-c2nocc2-c2ccc(SC)c(OP(=O)(O)O)c2)cc(C)c1OC
InChIInChI=1S/C19H20NO7PS/c1-11-7-13(9-16(24-2)19(11)25-3)18-14(10-26-20-18)12-5-6-17(29-4)15(8-12)27-28(21,22)23/h5-10H,1-4H3,(H2,21,22,23)
InChIKeyGQARRNQGTMVXPT-UHFFFAOYSA-N
XLogP4.53
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 58177939
CID 58177939
CID 58177944
CID 58177944
CID 58177965
CID 58177965
CID 58178020
CID 58178020
CID 58178021
CID 58178021
CID 58178059
CID 58178059
CID 58178060
CID 58178060
CID 58178062
CID 58178062
CID 58178066
CID 58178066
CID 58178067
CID 58178067
CID 58178108
CID 58178108
CID 58178109
CID 58178109

Frequently Asked Questions

What is the IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate?
The IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate (CID 58177940) is [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate.
What is the SMILES notation for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate?
The canonical SMILES for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate is COc1cc(-c2nocc2-c2ccc(SC)c(OP(=O)(O)O)c2)cc(C)c1OC.
What is the InChIKey of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate?
The InChIKey is GQARRNQGTMVXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20NO7PS/c1-11-7-13(9-16(24-2)19(11)25-3)18-14(10-26-20-18)12-5-6-17(29-4)15(8-12)27-28(21,22)23/h5-10H,1-4H3,(H2,21,22,23).
What are the key properties of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate?
[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate has a molecular weight of 437.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate is sourced from PubChem (CID 58177940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).