2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

C21H18N6OS3 — CID 4811961

IUPAC2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCn1c(CSc2nc3ccccc3s2)nnc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H18N6OS3/c1-2-27-17(12-30-21-22-15-10-6-7-11-16(15)31-21)23-26-20(27)29-13-18-24-25-19(28-18)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyDRKQJRDKELMJNT-UHFFFAOYSA-N
MW466.62 g/mol
LogP5.54
Rot. Bonds8

About 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 4811961) has the molecular formula C21H18N6OS3 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID4811961
Molecular FormulaC21H18N6OS3
Molecular Weight466.62 g/mol
Exact Mass466.07
IUPAC Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCn1c(CSc2nc3ccccc3s2)nnc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H18N6OS3/c1-2-27-17(12-30-21-22-15-10-6-7-11-16(15)31-21)23-26-20(27)29-13-18-24-25-19(28-18)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyDRKQJRDKELMJNT-UHFFFAOYSA-N
XLogP5.54
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
CID 7895732
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 95990008
2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 2392422
2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2390505
4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 4784918
(2R)-2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7895727
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 4810957
5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 35167022
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2431428
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2409328
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 92645077
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29169815

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 4811961) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is CCn1c(CSc2nc3ccccc3s2)nnc1SCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is DRKQJRDKELMJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS3/c1-2-27-17(12-30-21-22-15-10-6-7-11-16(15)31-21)23-26-20(27)29-13-18-24-25-19(28-18)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3.
What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 466.62 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 4811961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).