4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one

C22H20ClF3N4OS2 — CID 54585841

IUPAC4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCC(C)n1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF3N4OS2/c1-13(2)30-19(27-28-21(30)33-11-14-3-6-16(23)7-4-14)10-29-17-9-15(22(24,25)26)5-8-18(17)32-12-20(29)31/h3-9,13H,10-12H2,1-2H3
InChIKeyXFGPZUXJDLWGRB-UHFFFAOYSA-N
MW513.01 g/mol
LogP6.46
Rot. Bonds6

About 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one

4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (PubChem CID 54585841) has the molecular formula C22H20ClF3N4OS2 and a molecular weight of 513.01 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
PubChem CID54585841
Molecular FormulaC22H20ClF3N4OS2
Molecular Weight513.01 g/mol
Exact Mass512.07
IUPAC Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCC(C)n1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF3N4OS2/c1-13(2)30-19(27-28-21(30)33-11-14-3-6-16(23)7-4-14)10-29-17-9-15(22(24,25)26)5-8-18(17)32-12-20(29)31/h3-9,13H,10-12H2,1-2H3
InChIKeyXFGPZUXJDLWGRB-UHFFFAOYSA-N
XLogP6.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-((5-(4-chlorobenzylthio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 2822337
4-((5-(4-chlorobenzylthio)-4-ethyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 54582928
4-({4-methyl-5-[(2-oxopropyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 2822340
4-((5-(4-chlorobenzylthio)-4-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 54581991
4-((5-(4-chlorobenzylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 54584874
4-[(5-Benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822336
2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2821890
4-[(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822338
4-[(4-Methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822342
2-[(4-Allyl-5-{[(4-methylphenyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3809929
3-((5-((4-chlorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 7113463
4-[[5-[(2,4-Dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822339

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (CID 54585841) is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is CC(C)n1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The InChIKey is XFGPZUXJDLWGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4OS2/c1-13(2)30-19(27-28-21(30)33-11-14-3-6-16(23)7-4-14)10-29-17-9-15(22(24,25)26)5-8-18(17)32-12-20(29)31/h3-9,13H,10-12H2,1-2H3.
What are the key properties of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one has a molecular weight of 513.01 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 54585841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).