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

C24H18ClFN4OS — CID 156871903

IUPAC6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(-c3n[nH]c(Cc4ccccc4)n3)cc2N1Cc1c(F)cccc1Cl
InChIInChI=1S/C24H18ClFN4OS/c25-18-7-4-8-19(26)17(18)13-30-20-12-16(9-10-21(20)32-14-23(30)31)24-27-22(28-29-24)11-15-5-2-1-3-6-15/h1-10,12H,11,13-14H2,(H,27,28,29)
InChIKeyAGDKEWBMGGRLLA-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.49
Rot. Bonds5

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

6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one (PubChem CID 156871903) has the molecular formula C24H18ClFN4OS and a molecular weight of 464.95 g/mol. Its IUPAC name is 6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one
PubChem CID156871903
Molecular FormulaC24H18ClFN4OS
Molecular Weight464.95 g/mol
Exact Mass464.09
IUPAC Name6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(-c3n[nH]c(Cc4ccccc4)n3)cc2N1Cc1c(F)cccc1Cl
InChIInChI=1S/C24H18ClFN4OS/c25-18-7-4-8-19(26)17(18)13-30-20-12-16(9-10-21(20)32-14-23(30)31)24-27-22(28-29-24)11-15-5-2-1-3-6-15/h1-10,12H,11,13-14H2,(H,27,28,29)
InChIKeyAGDKEWBMGGRLLA-UHFFFAOYSA-N
XLogP5.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one?
The IUPAC name of 6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one (CID 156871903) is 6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one is O=C1CSc2ccc(-c3n[nH]c(Cc4ccccc4)n3)cc2N1Cc1c(F)cccc1Cl.
What is the InChIKey of 6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one?
The InChIKey is AGDKEWBMGGRLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4OS/c25-18-7-4-8-19(26)17(18)13-30-20-12-16(9-10-21(20)32-14-23(30)31)24-27-22(28-29-24)11-15-5-2-1-3-6-15/h1-10,12H,11,13-14H2,(H,27,28,29).
What are the key properties of 6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one?
6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 464.95 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 156871903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).