2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol

C13H12BrNO2S — CID 116852161

IUPAC2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol
SMILESOCCc1sc(-c2ccc3c(c2)CCO3)nc1Br
InChIInChI=1S/C13H12BrNO2S/c14-12-11(3-5-16)18-13(15-12)9-1-2-10-8(7-9)4-6-17-10/h1-2,7,16H,3-6H2
InChIKeyAJOATZJEJAPNAG-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.04
Rot. Bonds3

About 2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol

2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol (PubChem CID 116852161) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol
PubChem CID116852161
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol
SMILESOCCc1sc(-c2ccc3c(c2)CCO3)nc1Br
InChIInChI=1S/C13H12BrNO2S/c14-12-11(3-5-16)18-13(15-12)9-1-2-10-8(7-9)4-6-17-10/h1-2,7,16H,3-6H2
InChIKeyAJOATZJEJAPNAG-UHFFFAOYSA-N
XLogP3.04
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-5-yl]ethanol
CID 116852138
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 116868202
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 61281712
2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
CID 116886209
N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 61280929
3-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 112571955
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 116890568
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303
1-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylimidazol-2-yl]-N-methylmethanamine
CID 84604787
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanone;ethane
CID 143027008
5-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-2-carboxylic acid
CID 71700391
2-(2,3-dihydro-1-benzofuran-5-yl)-4-propan-2-yl-1,3-thiazole
CID 58689212

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol (CID 116852161) is 2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol is OCCc1sc(-c2ccc3c(c2)CCO3)nc1Br.
What is the InChIKey of 2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol?
The InChIKey is AJOATZJEJAPNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-12-11(3-5-16)18-13(15-12)9-1-2-10-8(7-9)4-6-17-10/h1-2,7,16H,3-6H2.
What are the key properties of 2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol?
2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol has a molecular weight of 326.22 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 116852161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).