1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol

C18H19BrN2O2S — CID 121457781

IUPAC1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol
SMILESCCOc1ccncc1CCCC(O)c1nc2cccc(Br)c2s1
InChIInChI=1S/C18H19BrN2O2S/c1-2-23-16-9-10-20-11-12(16)5-3-8-15(22)18-21-14-7-4-6-13(19)17(14)24-18/h4,6-7,9-11,15,22H,2-3,5,8H2,1H3
InChIKeyXLAKDKDEHMIRJU-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.91
Rot. Bonds7

About 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol

1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol (PubChem CID 121457781) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol
PubChem CID121457781
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol
SMILESCCOc1ccncc1CCCC(O)c1nc2cccc(Br)c2s1
InChIInChI=1S/C18H19BrN2O2S/c1-2-23-16-9-10-20-11-12(16)5-3-8-15(22)18-21-14-7-4-6-13(19)17(14)24-18/h4,6-7,9-11,15,22H,2-3,5,8H2,1H3
InChIKeyXLAKDKDEHMIRJU-UHFFFAOYSA-N
XLogP4.91
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol
CID 121457888
1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol
CID 121457900
1-(4-ethoxy-3-pyridinyl)butan-1-ol
CID 165175799
3-(4-ethoxy-3-pyridinyl)propanoic acid
CID 84666014
5-chloro-2-[4-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole
CID 121457840
6-(4-amino-3-pyridinyl)-2-methylhexan-3-ol
CID 64515366
4-ethoxy-1-isoquinolin-5-ylbutan-1-ol
CID 105094595
1-(3-ethoxy-4-pyridinyl)ethanol
CID 115013248
N-[[4-(2-ethoxyphenoxy)-3-pyridinyl]methyl]ethanamine
CID 81250422
1-(2-bromo-6-ethoxyphenyl)ethanol
CID 133057756
3-pentyl-4-propan-2-yloxypyridine
CID 54537415
1-(3-bromo-4-pyridinyl)decan-1-ol
CID 151141391

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol?
The IUPAC name of 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol (CID 121457781) is 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol.
What is the SMILES notation for 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol?
The canonical SMILES for 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol is CCOc1ccncc1CCCC(O)c1nc2cccc(Br)c2s1.
What is the InChIKey of 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol?
The InChIKey is XLAKDKDEHMIRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-2-23-16-9-10-20-11-12(16)5-3-8-15(22)18-21-14-7-4-6-13(19)17(14)24-18/h4,6-7,9-11,15,22H,2-3,5,8H2,1H3.
What are the key properties of 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol?
1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol has a molecular weight of 407.33 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol is sourced from PubChem (CID 121457781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).