8-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 58203877

IUPAC8-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)CCOc2cc(Br)ccc2-3)c(F)c1
InChIInChI=1S/C19H11BrF2N4OS/c20-10-1-3-12-15(7-10)27-6-5-16-17(12)25-19(28-16)18-23-9-24-26(18)14-4-2-11(21)8-13(14)22/h1-4,7-9H,5-6H2
InChIKeyQURLNPGWEXLNSN-UHFFFAOYSA-N
MW461.29 g/mol
LogP5.03
Rot. Bonds2

About 8-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

8-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 58203877) has the molecular formula C19H11BrF2N4OS and a molecular weight of 461.29 g/mol. Its IUPAC name is 8-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 Name8-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID58203877
Molecular FormulaC19H11BrF2N4OS
Molecular Weight461.29 g/mol
Exact Mass459.98
IUPAC Name8-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)CCOc2cc(Br)ccc2-3)c(F)c1
InChIInChI=1S/C19H11BrF2N4OS/c20-10-1-3-12-15(7-10)27-6-5-16-17(12)25-19(28-16)18-23-9-24-26(18)14-4-2-11(21)8-13(14)22/h1-4,7-9H,5-6H2
InChIKeyQURLNPGWEXLNSN-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 8-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 8-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 58203877) is 8-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 8-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 8-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)CCOc2cc(Br)ccc2-3)c(F)c1.
What is the InChIKey of 8-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 QURLNPGWEXLNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF2N4OS/c20-10-1-3-12-15(7-10)27-6-5-16-17(12)25-19(28-16)18-23-9-24-26(18)14-4-2-11(21)8-13(14)22/h1-4,7-9H,5-6H2.
What are the key properties of 8-bromo-2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
8-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 8-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 58203877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).