[2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol

C15H12BrNO2S — CID 7701734

IUPAC[2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol
SMILESOCc1cc(Br)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C15H12BrNO2S/c16-11-5-6-13(10(7-11)8-18)19-9-15-17-12-3-1-2-4-14(12)20-15/h1-7,18H,8-9H2
InChIKeyMXCICYQSYBRVAM-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.13
Rot. Bonds4

About [2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol

[2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol (PubChem CID 7701734) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol
PubChem CID7701734
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name[2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol
SMILESOCc1cc(Br)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C15H12BrNO2S/c16-11-5-6-13(10(7-11)8-18)19-9-15-17-12-3-1-2-4-14(12)20-15/h1-7,18H,8-9H2
InChIKeyMXCICYQSYBRVAM-UHFFFAOYSA-N
XLogP4.13
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol?
The IUPAC name of [2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol (CID 7701734) is [2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol is OCc1cc(Br)ccc1OCc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol?
The InChIKey is MXCICYQSYBRVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c16-11-5-6-13(10(7-11)8-18)19-9-15-17-12-3-1-2-4-14(12)20-15/h1-7,18H,8-9H2.
What are the key properties of [2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol?
[2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol has a molecular weight of 350.24 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylmethoxy)-5-bromophenyl]methanol is sourced from PubChem (CID 7701734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).