4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine

C19H18FN3S — CID 71540496

IUPAC4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine
SMILESCn1cc(-c2ccc(CN3CCSc4ccccc43)c(F)c2)cn1
InChIInChI=1S/C19H18FN3S/c1-22-12-16(11-21-22)14-6-7-15(17(20)10-14)13-23-8-9-24-19-5-3-2-4-18(19)23/h2-7,10-12H,8-9,13H2,1H3
InChIKeyWKPOXPGXSHOAFD-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.34
Rot. Bonds3

About 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine

4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine (PubChem CID 71540496) has the molecular formula C19H18FN3S and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine
PubChem CID71540496
Molecular FormulaC19H18FN3S
Molecular Weight339.44 g/mol
Exact Mass339.12
IUPAC Name4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine
SMILESCn1cc(-c2ccc(CN3CCSc4ccccc43)c(F)c2)cn1
InChIInChI=1S/C19H18FN3S/c1-22-12-16(11-21-22)14-6-7-15(17(20)10-14)13-23-8-9-24-19-5-3-2-4-18(19)23/h2-7,10-12H,8-9,13H2,1H3
InChIKeyWKPOXPGXSHOAFD-UHFFFAOYSA-N
XLogP4.34
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine (CID 71540496) is 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine is Cn1cc(-c2ccc(CN3CCSc4ccccc43)c(F)c2)cn1.
What is the InChIKey of 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine?
The InChIKey is WKPOXPGXSHOAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3S/c1-22-12-16(11-21-22)14-6-7-15(17(20)10-14)13-23-8-9-24-19-5-3-2-4-18(19)23/h2-7,10-12H,8-9,13H2,1H3.
What are the key properties of 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine?
4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine has a molecular weight of 339.44 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 71540496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).