9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C19H11BrF2N4OS — CID 53234893

IUPAC9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESFc1ccc(-n2ncnc2-c2nc3c(s2)CCOc2ccc(Br)cc2-3)c(F)c1
InChIInChI=1S/C19H11BrF2N4OS/c20-10-1-4-15-12(7-10)17-16(5-6-27-15)28-19(25-17)18-23-9-24-26(18)14-3-2-11(21)8-13(14)22/h1-4,7-9H,5-6H2
InChIKeyJGDQSDUSGLGIQS-UHFFFAOYSA-N
MW461.29 g/mol
LogP5.03
Rot. Bonds2

About 9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 53234893) has the molecular formula C19H11BrF2N4OS and a molecular weight of 461.29 g/mol. Its IUPAC name is 9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID53234893
Molecular FormulaC19H11BrF2N4OS
Molecular Weight461.29 g/mol
Exact Mass459.98
IUPAC Name9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESFc1ccc(-n2ncnc2-c2nc3c(s2)CCOc2ccc(Br)cc2-3)c(F)c1
InChIInChI=1S/C19H11BrF2N4OS/c20-10-1-4-15-12(7-10)17-16(5-6-27-15)28-19(25-17)18-23-9-24-26(18)14-3-2-11(21)8-13(14)22/h1-4,7-9H,5-6H2
InChIKeyJGDQSDUSGLGIQS-UHFFFAOYSA-N
XLogP5.03
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 53234893) is 9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is Fc1ccc(-n2ncnc2-c2nc3c(s2)CCOc2ccc(Br)cc2-3)c(F)c1.
What is the InChIKey of 9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is JGDQSDUSGLGIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF2N4OS/c20-10-1-4-15-12(7-10)17-16(5-6-27-15)28-19(25-17)18-23-9-24-26(18)14-3-2-11(21)8-13(14)22/h1-4,7-9H,5-6H2.
What are the key properties of 9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 461.29 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 53234893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).