1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one

C21H17FN4O2S2 — CID 3545467

IUPAC1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCCC(Sc2nnc3sc4ccccc4n23)C1=O
InChIInChI=1S/C21H17FN4O2S2/c22-14-10-8-13(9-11-14)18(27)25-12-4-3-7-17(19(25)28)30-21-24-23-20-26(21)15-5-1-2-6-16(15)29-20/h1-2,5-6,8-11,17H,3-4,7,12H2
InChIKeyABLRMWMLOHYSLA-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.40
Rot. Bonds3

About 1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one

1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one (PubChem CID 3545467) has the molecular formula C21H17FN4O2S2 and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
PubChem CID3545467
Molecular FormulaC21H17FN4O2S2
Molecular Weight440.53 g/mol
Exact Mass440.08
IUPAC Name1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCCC(Sc2nnc3sc4ccccc4n23)C1=O
InChIInChI=1S/C21H17FN4O2S2/c22-14-10-8-13(9-11-14)18(27)25-12-4-3-7-17(19(25)28)30-21-24-23-20-26(21)15-5-1-2-6-16(15)29-20/h1-2,5-6,8-11,17H,3-4,7,12H2
InChIKeyABLRMWMLOHYSLA-UHFFFAOYSA-N
XLogP4.40
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one?
The IUPAC name of 1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one (CID 3545467) is 1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one.
What is the SMILES notation for 1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one?
The canonical SMILES for 1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one is O=C(c1ccc(F)cc1)N1CCCCC(Sc2nnc3sc4ccccc4n23)C1=O.
What is the InChIKey of 1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one?
The InChIKey is ABLRMWMLOHYSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S2/c22-14-10-8-13(9-11-14)18(27)25-12-4-3-7-17(19(25)28)30-21-24-23-20-26(21)15-5-1-2-6-16(15)29-20/h1-2,5-6,8-11,17H,3-4,7,12H2.
What are the key properties of 1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one?
1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one has a molecular weight of 440.53 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one is sourced from PubChem (CID 3545467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).