4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one

C19H16FN3O3S — CID 71540495

IUPAC4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
SMILESCn1cc(-c2ccc(CN3C(=O)CS(=O)(=O)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C19H16FN3O3S/c1-22-10-15(9-21-22)13-6-7-14(16(20)8-13)11-23-17-4-2-3-5-18(17)27(25,26)12-19(23)24/h2-10H,11-12H2,1H3
InChIKeyREYSOWUFKQTUCD-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.55
Rot. Bonds3

About 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one

4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one (PubChem CID 71540495) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
PubChem CID71540495
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
SMILESCn1cc(-c2ccc(CN3C(=O)CS(=O)(=O)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C19H16FN3O3S/c1-22-10-15(9-21-22)13-6-7-14(16(20)8-13)11-23-17-4-2-3-5-18(17)27(25,26)12-19(23)24/h2-10H,11-12H2,1H3
InChIKeyREYSOWUFKQTUCD-UHFFFAOYSA-N
XLogP2.55
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The IUPAC name of 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one (CID 71540495) is 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one is Cn1cc(-c2ccc(CN3C(=O)CS(=O)(=O)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The InChIKey is REYSOWUFKQTUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-22-10-15(9-21-22)13-6-7-14(16(20)8-13)11-23-17-4-2-3-5-18(17)27(25,26)12-19(23)24/h2-10H,11-12H2,1H3.
What are the key properties of 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one has a molecular weight of 385.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 71540495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).