4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one

C22H21FN4OS3 — CID 16541653

IUPAC4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESCCn1c(CSc2nc3ccccc3s2)nnc1SCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4OS3/c1-2-27-20(14-30-22-24-17-6-3-4-8-19(17)31-22)25-26-21(27)29-13-5-7-18(28)15-9-11-16(23)12-10-15/h3-4,6,8-12H,2,5,7,13-14H2,1H3
InChIKeyGTGCMZFBADAWEE-UHFFFAOYSA-N
MW472.64 g/mol
LogP6.09
Rot. Bonds10

About 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one

4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 16541653) has the molecular formula C22H21FN4OS3 and a molecular weight of 472.64 g/mol. Its IUPAC name is 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
PubChem CID16541653
Molecular FormulaC22H21FN4OS3
Molecular Weight472.64 g/mol
Exact Mass472.09
IUPAC Name4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESCCn1c(CSc2nc3ccccc3s2)nnc1SCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4OS3/c1-2-27-20(14-30-22-24-17-6-3-4-8-19(17)31-22)25-26-21(27)29-13-5-7-18(28)15-9-11-16(23)12-10-15/h3-4,6,8-12H,2,5,7,13-14H2,1H3
InChIKeyGTGCMZFBADAWEE-UHFFFAOYSA-N
XLogP6.09
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 4810957
2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
CID 7895732
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 37140323
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-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2431428
2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2390505
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29169815
(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-tert-butylphenyl)propan-1-one
CID 3299829
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 35730366
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 42965146
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 16541636

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one (CID 16541653) is 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one is CCn1c(CSc2nc3ccccc3s2)nnc1SCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is GTGCMZFBADAWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS3/c1-2-27-20(14-30-22-24-17-6-3-4-8-19(17)31-22)25-26-21(27)29-13-5-7-18(28)15-9-11-16(23)12-10-15/h3-4,6,8-12H,2,5,7,13-14H2,1H3.
What are the key properties of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 472.64 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 16541653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).