1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol

C12H12BrNOS — CID 64543314

IUPAC1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol
SMILESCC(O)c1csc(Cc2cccc(Br)c2)n1
InChIInChI=1S/C12H12BrNOS/c1-8(15)11-7-16-12(14-11)6-9-3-2-4-10(13)5-9/h2-5,7-8,15H,6H2,1H3
InChIKeyLXISNXVOQRXBKS-UHFFFAOYSA-N
MW298.21 g/mol
LogP3.55
Rot. Bonds3

About 1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol

1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol (PubChem CID 64543314) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is 1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol
PubChem CID64543314
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol
SMILESCC(O)c1csc(Cc2cccc(Br)c2)n1
InChIInChI=1S/C12H12BrNOS/c1-8(15)11-7-16-12(14-11)6-9-3-2-4-10(13)5-9/h2-5,7-8,15H,6H2,1H3
InChIKeyLXISNXVOQRXBKS-UHFFFAOYSA-N
XLogP3.55
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol?
The IUPAC name of 1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol (CID 64543314) is 1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol.
What is the SMILES notation for 1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol?
The canonical SMILES for 1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol is CC(O)c1csc(Cc2cccc(Br)c2)n1.
What is the InChIKey of 1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol?
The InChIKey is LXISNXVOQRXBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-8(15)11-7-16-12(14-11)6-9-3-2-4-10(13)5-9/h2-5,7-8,15H,6H2,1H3.
What are the key properties of 1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol?
1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol has a molecular weight of 298.21 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanol is sourced from PubChem (CID 64543314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).