[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane

C18H16NO6PS-2 — CID 58178059

IUPAC[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
SMILESCOc1cc(-c2nocc2-c2ccc(SP(=O)([O-])[O-])cc2)cc(C)c1OC
InChIInChI=1S/C18H18NO6PS/c1-11-8-13(9-16(23-2)18(11)24-3)17-15(10-25-19-17)12-4-6-14(7-5-12)27-26(20,21)22/h4-10H,1-3H3,(H2,20,21,22)/p-2
InChIKeyZNTRXWIRKQRERG-UHFFFAOYSA-L
MW405.37 g/mol
LogP3.26
Rot. Bonds6

About [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane

[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane (PubChem CID 58178059) has the molecular formula C18H16NO6PS-2 and a molecular weight of 405.37 g/mol. Its IUPAC name is [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Name[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
PubChem CID58178059
Molecular FormulaC18H16NO6PS-2
Molecular Weight405.37 g/mol
Exact Mass405.04
IUPAC Name[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
SMILESCOc1cc(-c2nocc2-c2ccc(SP(=O)([O-])[O-])cc2)cc(C)c1OC
InChIInChI=1S/C18H18NO6PS/c1-11-8-13(9-16(23-2)18(11)24-3)17-15(10-25-19-17)12-4-6-14(7-5-12)27-26(20,21)22/h4-10H,1-3H3,(H2,20,21,22)/p-2
InChIKeyZNTRXWIRKQRERG-UHFFFAOYSA-L
XLogP3.26
TPSA107.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane 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 [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?
The IUPAC name of [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane (CID 58178059) is [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?
The canonical SMILES for [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane is COc1cc(-c2nocc2-c2ccc(SP(=O)([O-])[O-])cc2)cc(C)c1OC.
What is the InChIKey of [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?
The InChIKey is ZNTRXWIRKQRERG-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H18NO6PS/c1-11-8-13(9-16(23-2)18(11)24-3)17-15(10-25-19-17)12-4-6-14(7-5-12)27-26(20,21)22/h4-10H,1-3H3,(H2,20,21,22)/p-2.
What are the key properties of [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?
[4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane has a molecular weight of 405.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 58178059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).