2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate

C18H17BrN4O3S — CID 58203968

IUPAC2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate
SMILESCC(=O)OCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C18H17BrN4O3S/c1-10(8-26-11(2)24)23-17(20-9-21-23)18-22-16-13-4-3-12(19)7-14(13)25-6-5-15(16)27-18/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyOFTBZHVKTQKQHP-UHFFFAOYSA-N
MW449.33 g/mol
LogP3.89
Rot. Bonds4

About 2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate

2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate (PubChem CID 58203968) has the molecular formula C18H17BrN4O3S and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate.

Molecular Properties

Compound Name2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate
PubChem CID58203968
Molecular FormulaC18H17BrN4O3S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC Name2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate
SMILESCC(=O)OCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C18H17BrN4O3S/c1-10(8-26-11(2)24)23-17(20-9-21-23)18-22-16-13-4-3-12(19)7-14(13)25-6-5-15(16)27-18/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyOFTBZHVKTQKQHP-UHFFFAOYSA-N
XLogP3.89
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate?
The IUPAC name of 2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate (CID 58203968) is 2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate.
What is the SMILES notation for 2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate?
The canonical SMILES for 2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate is CC(=O)OCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate?
The InChIKey is OFTBZHVKTQKQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S/c1-10(8-26-11(2)24)23-17(20-9-21-23)18-22-16-13-4-3-12(19)7-14(13)25-6-5-15(16)27-18/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate?
2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate has a molecular weight of 449.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]propyl acetate is sourced from PubChem (CID 58203968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).