3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

C25H22N4OS2 — CID 18553877

IUPAC3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C25H22N4OS2/c30-25-29(21-13-7-8-14-22(21)32-25)17-23-26-27-24(31-18-20-11-5-2-6-12-20)28(23)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2
InChIKeyXHIBXKRIUWVFNU-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.24
Rot. Bonds8

About 3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 18553877) has the molecular formula C25H22N4OS2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID18553877
Molecular FormulaC25H22N4OS2
Molecular Weight458.61 g/mol
Exact Mass458.12
IUPAC Name3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C25H22N4OS2/c30-25-29(21-13-7-8-14-22(21)32-25)17-23-26-27-24(31-18-20-11-5-2-6-12-20)28(23)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2
InChIKeyXHIBXKRIUWVFNU-UHFFFAOYSA-N
XLogP5.24
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 18553877) is 3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2)n1CCc1ccccc1.
What is the InChIKey of 3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is XHIBXKRIUWVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS2/c30-25-29(21-13-7-8-14-22(21)32-25)17-23-26-27-24(31-18-20-11-5-2-6-12-20)28(23)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2.
What are the key properties of 3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 458.61 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 18553877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).