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

C27H24N4OS2 — CID 71963040

IUPAC3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1Cc1nnc(SCC=Cc2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C27H24N4OS2/c32-27-31(23-15-7-8-16-24(23)34-27)20-25-28-29-26(30(25)18-17-22-12-5-2-6-13-22)33-19-9-14-21-10-3-1-4-11-21/h1-16H,17-20H2
InChIKeyUVMSZELICIKEEI-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.75
Rot. Bonds9

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

3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 71963040) has the molecular formula C27H24N4OS2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID71963040
Molecular FormulaC27H24N4OS2
Molecular Weight484.65 g/mol
Exact Mass484.14
IUPAC Name3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1Cc1nnc(SCC=Cc2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C27H24N4OS2/c32-27-31(23-15-7-8-16-24(23)34-27)20-25-28-29-26(30(25)18-17-22-12-5-2-6-13-22)33-19-9-14-21-10-3-1-4-11-21/h1-16H,17-20H2
InChIKeyUVMSZELICIKEEI-UHFFFAOYSA-N
XLogP5.75
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one with MolForge

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Related Compounds

3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553877
3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553880
3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553882
3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553885
ethyl 2-[[2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 18553875
3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 5308571
3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
CID 7113453
[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904506
3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553911
4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988725
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 16814249

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 71963040) is 3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1Cc1nnc(SCC=Cc2ccccc2)n1CCc1ccccc1.
What is the InChIKey of 3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is UVMSZELICIKEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4OS2/c32-27-31(23-15-7-8-16-24(23)34-27)20-25-28-29-26(30(25)18-17-22-12-5-2-6-13-22)33-19-9-14-21-10-3-1-4-11-21/h1-16H,17-20H2.
What are the key properties of 3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 484.65 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 71963040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).