2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone

C20H18ClFN4O4S — CID 163722090

IUPAC2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone
SMILESCN1C(C(=O)Cc2ccc(F)c(Cl)c2)CC(c2noc(-c3ccccc3)n2)NS1(=O)=O
InChIInChI=1S/C20H18ClFN4O4S/c1-26-17(18(27)10-12-7-8-15(22)14(21)9-12)11-16(25-31(26,28)29)19-23-20(30-24-19)13-5-3-2-4-6-13/h2-9,16-17,25H,10-11H2,1H3
InChIKeyKSLPGSUEYDAMAB-UHFFFAOYSA-N
MW464.91 g/mol
LogP2.92
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone

2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone (PubChem CID 163722090) has the molecular formula C20H18ClFN4O4S and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone
PubChem CID163722090
Molecular FormulaC20H18ClFN4O4S
Molecular Weight464.91 g/mol
Exact Mass464.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone
SMILESCN1C(C(=O)Cc2ccc(F)c(Cl)c2)CC(c2noc(-c3ccccc3)n2)NS1(=O)=O
InChIInChI=1S/C20H18ClFN4O4S/c1-26-17(18(27)10-12-7-8-15(22)14(21)9-12)11-16(25-31(26,28)29)19-23-20(30-24-19)13-5-3-2-4-6-13/h2-9,16-17,25H,10-11H2,1H3
InChIKeyKSLPGSUEYDAMAB-UHFFFAOYSA-N
XLogP2.92
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone (CID 163722090) is 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone is CN1C(C(=O)Cc2ccc(F)c(Cl)c2)CC(c2noc(-c3ccccc3)n2)NS1(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone?
The InChIKey is KSLPGSUEYDAMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4S/c1-26-17(18(27)10-12-7-8-15(22)14(21)9-12)11-16(25-31(26,28)29)19-23-20(30-24-19)13-5-3-2-4-6-13/h2-9,16-17,25H,10-11H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone?
2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone has a molecular weight of 464.91 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-[2-methyl-1,1-dioxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,6-thiadiazinan-3-yl]ethanone is sourced from PubChem (CID 163722090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).