2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one

C20H16FN3O3S — CID 53180353

IUPAC2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
SMILESCc1ccc(N2C(=O)N(Cc3ccccc3)S(=O)(=O)c3cccnc32)cc1F
InChIInChI=1S/C20H16FN3O3S/c1-14-9-10-16(12-17(14)21)24-19-18(8-5-11-22-19)28(26,27)23(20(24)25)13-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeyCHZQQMTYDUGQJF-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.99
Rot. Bonds3

About 2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one

2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one (PubChem CID 53180353) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
PubChem CID53180353
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
SMILESCc1ccc(N2C(=O)N(Cc3ccccc3)S(=O)(=O)c3cccnc32)cc1F
InChIInChI=1S/C20H16FN3O3S/c1-14-9-10-16(12-17(14)21)24-19-18(8-5-11-22-19)28(26,27)23(20(24)25)13-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeyCHZQQMTYDUGQJF-UHFFFAOYSA-N
XLogP3.99
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one (CID 53180353) is 2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one is Cc1ccc(N2C(=O)N(Cc3ccccc3)S(=O)(=O)c3cccnc32)cc1F.
What is the InChIKey of 2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The InChIKey is CHZQQMTYDUGQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-14-9-10-16(12-17(14)21)24-19-18(8-5-11-22-19)28(26,27)23(20(24)25)13-15-6-3-2-4-7-15/h2-12H,13H2,1H3.
What are the key properties of 2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one has a molecular weight of 397.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3-fluoro-4-methylphenyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 53180353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).