3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol

C16H14BrNOS — CID 104632394

IUPAC3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol
SMILESOCC(Cc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNOS/c17-13-7-5-11(6-8-13)12(10-19)9-16-18-14-3-1-2-4-15(14)20-16/h1-8,12,19H,9-10H2
InChIKeyRQVBBDGJHNZICK-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.38
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol

3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol (PubChem CID 104632394) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol
PubChem CID104632394
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol
SMILESOCC(Cc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNOS/c17-13-7-5-11(6-8-13)12(10-19)9-16-18-14-3-1-2-4-15(14)20-16/h1-8,12,19H,9-10H2
InChIKeyRQVBBDGJHNZICK-UHFFFAOYSA-N
XLogP4.38
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid
CID 104631530
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole
CID 104632483
3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
CID 104631916
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
1,3-benzothiazol-2-ylmethyl-[(1R)-1-(4-bromophenyl)propyl]azanium
CID 8643271
2-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-fluorophenyl)ethanol
CID 66460480
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol (CID 104632394) is 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol is OCC(Cc1nc2ccccc2s1)c1ccc(Br)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol?
The InChIKey is RQVBBDGJHNZICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c17-13-7-5-11(6-8-13)12(10-19)9-16-18-14-3-1-2-4-15(14)20-16/h1-8,12,19H,9-10H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol?
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol has a molecular weight of 348.27 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol is sourced from PubChem (CID 104632394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).