2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol

C15H17BrN2O2S — CID 58204262

IUPAC2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)Nc1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C15H17BrN2O2S/c1-15(2,8-19)18-14-17-13-10-4-3-9(16)7-11(10)20-6-5-12(13)21-14/h3-4,7,19H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyVAICHFUQXHDDKQ-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.69
Rot. Bonds3

About 2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol

2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol (PubChem CID 58204262) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol
PubChem CID58204262
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)Nc1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C15H17BrN2O2S/c1-15(2,8-19)18-14-17-13-10-4-3-9(16)7-11(10)20-6-5-12(13)21-14/h3-4,7,19H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyVAICHFUQXHDDKQ-UHFFFAOYSA-N
XLogP3.69
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol (CID 58204262) is 2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol is CC(C)(CO)Nc1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol?
The InChIKey is VAICHFUQXHDDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-15(2,8-19)18-14-17-13-10-4-3-9(16)7-11(10)20-6-5-12(13)21-14/h3-4,7,19H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol?
2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol has a molecular weight of 369.28 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]-2-methylpropan-1-ol is sourced from PubChem (CID 58204262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).