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

C22H18ClF3N4OS2 — CID 54581991

IUPAC4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(F)(F)F)cc2N1Cc1nnc(SCc2ccc(Cl)cc2)n1C1CC1
InChIInChI=1S/C22H18ClF3N4OS2/c23-15-4-1-13(2-5-15)11-33-21-28-27-19(30(21)16-6-7-16)10-29-17-9-14(22(24,25)26)3-8-18(17)32-12-20(29)31/h1-5,8-9,16H,6-7,10-12H2
InChIKeyUTFOHALOGSFHFZ-UHFFFAOYSA-N
MW510.99 g/mol
LogP6.22
Rot. Bonds6

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

4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (PubChem CID 54581991) has the molecular formula C22H18ClF3N4OS2 and a molecular weight of 510.99 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
PubChem CID54581991
Molecular FormulaC22H18ClF3N4OS2
Molecular Weight510.99 g/mol
Exact Mass510.06
IUPAC Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(F)(F)F)cc2N1Cc1nnc(SCc2ccc(Cl)cc2)n1C1CC1
InChIInChI=1S/C22H18ClF3N4OS2/c23-15-4-1-13(2-5-15)11-33-21-28-27-19(30(21)16-6-7-16)10-29-17-9-14(22(24,25)26)3-8-18(17)32-12-20(29)31/h1-5,8-9,16H,6-7,10-12H2
InChIKeyUTFOHALOGSFHFZ-UHFFFAOYSA-N
XLogP6.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.99
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (CID 54581991) is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-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-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(F)(F)F)cc2N1Cc1nnc(SCc2ccc(Cl)cc2)n1C1CC1.
What is the InChIKey of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The InChIKey is UTFOHALOGSFHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4OS2/c23-15-4-1-13(2-5-15)11-33-21-28-27-19(30(21)16-6-7-16)10-29-17-9-14(22(24,25)26)3-8-18(17)32-12-20(29)31/h1-5,8-9,16H,6-7,10-12H2.
What are the key properties of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one has a molecular weight of 510.99 g/mol, XLogP of 6.22, 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-cyclopropyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 54581991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).