1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

C17H11F2N3O2S2 — CID 1228654

IUPAC1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2sc3ccccc3n12)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H11F2N3O2S2/c18-15(19)24-11-7-5-10(6-8-11)13(23)9-25-16-20-21-17-22(16)12-3-1-2-4-14(12)26-17/h1-8,15H,9H2
InChIKeyYFUDPGWEKVYLBE-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.52
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (PubChem CID 1228654) has the molecular formula C17H11F2N3O2S2 and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
PubChem CID1228654
Molecular FormulaC17H11F2N3O2S2
Molecular Weight391.42 g/mol
Exact Mass391.03
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2sc3ccccc3n12)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H11F2N3O2S2/c18-15(19)24-11-7-5-10(6-8-11)13(23)9-25-16-20-21-17-22(16)12-3-1-2-4-14(12)26-17/h1-8,15H,9H2
InChIKeyYFUDPGWEKVYLBE-UHFFFAOYSA-N
XLogP4.52
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 46606814
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982880
N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide
CID 17410387
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493537
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2378253
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone
CID 35774041
N-(2,6-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 982625
1-[4-(difluoromethoxy)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 78766338
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (CID 1228654) is 1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is O=C(CSc1nnc2sc3ccccc3n12)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The InChIKey is YFUDPGWEKVYLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O2S2/c18-15(19)24-11-7-5-10(6-8-11)13(23)9-25-16-20-21-17-22(16)12-3-1-2-4-14(12)26-17/h1-8,15H,9H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone has a molecular weight of 391.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is sourced from PubChem (CID 1228654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).