4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one

C23H16ClFN4OS — CID 156871869

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2N1Cc1c(F)cccc1Cl
InChIInChI=1S/C23H16ClFN4OS/c24-17-7-4-8-18(25)16(17)12-29-19-11-15(9-10-20(19)31-13-21(29)30)23-26-22(27-28-23)14-5-2-1-3-6-14/h1-11H,12-13H2,(H,26,27,28)
InChIKeyYEXDLWGGUNZMAO-UHFFFAOYSA-N
MW450.93 g/mol
LogP5.57
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one

4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one (PubChem CID 156871869) has the molecular formula C23H16ClFN4OS and a molecular weight of 450.93 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one
PubChem CID156871869
Molecular FormulaC23H16ClFN4OS
Molecular Weight450.93 g/mol
Exact Mass450.07
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2N1Cc1c(F)cccc1Cl
InChIInChI=1S/C23H16ClFN4OS/c24-17-7-4-8-18(25)16(17)12-29-19-11-15(9-10-20(19)31-13-21(29)30)23-26-22(27-28-23)14-5-2-1-3-6-14/h1-11H,12-13H2,(H,26,27,28)
InChIKeyYEXDLWGGUNZMAO-UHFFFAOYSA-N
XLogP5.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one (CID 156871869) is 4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one is O=C1CSc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2N1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one?
The InChIKey is YEXDLWGGUNZMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4OS/c24-17-7-4-8-18(25)16(17)12-29-19-11-15(9-10-20(19)31-13-21(29)30)23-26-22(27-28-23)14-5-2-1-3-6-14/h1-11H,12-13H2,(H,26,27,28).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one has a molecular weight of 450.93 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 156871869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).