4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C19H15ClFN3O4S — CID 90054934

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cc(CN2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)no1
InChIInChI=1S/C19H15ClFN3O4S/c1-12-9-13(22-28-12)10-24-19(25)23(11-14-15(20)5-4-6-16(14)21)17-7-2-3-8-18(17)29(24,26)27/h2-9H,10-11H2,1H3
InChIKeyOPICLJFAIOKPJI-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.11
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 90054934) has the molecular formula C19H15ClFN3O4S and a molecular weight of 435.86 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID90054934
Molecular FormulaC19H15ClFN3O4S
Molecular Weight435.86 g/mol
Exact Mass435.05
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cc(CN2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)no1
InChIInChI=1S/C19H15ClFN3O4S/c1-12-9-13(22-28-12)10-24-19(25)23(11-14-15(20)5-4-6-16(14)21)17-7-2-3-8-18(17)29(24,26)27/h2-9H,10-11H2,1H3
InChIKeyOPICLJFAIOKPJI-UHFFFAOYSA-N
XLogP4.11
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 90054934) is 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1cc(CN2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)no1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is OPICLJFAIOKPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4S/c1-12-9-13(22-28-12)10-24-19(25)23(11-14-15(20)5-4-6-16(14)21)17-7-2-3-8-18(17)29(24,26)27/h2-9H,10-11H2,1H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 435.86 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90054934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).