[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane

C18H14NO7PS-2 — CID 58178108

IUPAC[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
SMILESCOc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1SP(=O)([O-])[O-]
InChIInChI=1S/C18H16NO7PS/c1-10-5-12(6-15-18(10)25-9-24-15)17-13(8-26-19-17)11-3-4-14(23-2)16(7-11)28-27(20,21)22/h3-8H,9H2,1-2H3,(H2,20,21,22)/p-2
InChIKeySLEQOCHMCIFFHH-UHFFFAOYSA-L
MW419.35 g/mol
LogP2.98
Rot. Bonds5

About [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane

[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane (PubChem CID 58178108) has the molecular formula C18H14NO7PS-2 and a molecular weight of 419.35 g/mol. Its IUPAC name is [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Name[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
PubChem CID58178108
Molecular FormulaC18H14NO7PS-2
Molecular Weight419.35 g/mol
Exact Mass419.02
IUPAC Name[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
SMILESCOc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1SP(=O)([O-])[O-]
InChIInChI=1S/C18H16NO7PS/c1-10-5-12(6-15-18(10)25-9-24-15)17-13(8-26-19-17)11-3-4-14(23-2)16(7-11)28-27(20,21)22/h3-8H,9H2,1-2H3,(H2,20,21,22)/p-2
InChIKeySLEQOCHMCIFFHH-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?
The IUPAC name of [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane (CID 58178108) is [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?
The canonical SMILES for [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane is COc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1SP(=O)([O-])[O-].
What is the InChIKey of [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?
The InChIKey is SLEQOCHMCIFFHH-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16NO7PS/c1-10-5-12(6-15-18(10)25-9-24-15)17-13(8-26-19-17)11-3-4-14(23-2)16(7-11)28-27(20,21)22/h3-8H,9H2,1-2H3,(H2,20,21,22)/p-2.
What are the key properties of [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?
[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane 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 [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 58178108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).