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

C18H18F2N2O2S — CID 121457900

IUPAC1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol
SMILESCCOc1ccncc1CCCC(O)c1nc2c(F)ccc(F)c2s1
InChIInChI=1S/C18H18F2N2O2S/c1-2-24-15-8-9-21-10-11(15)4-3-5-14(23)18-22-16-12(19)6-7-13(20)17(16)25-18/h6-10,14,23H,2-5H2,1H3
InChIKeyACCJCZKPXUHTMQ-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.42
Rot. Bonds7

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

1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol (PubChem CID 121457900) has the molecular formula C18H18F2N2O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol.

Molecular Properties

Compound Name1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol
PubChem CID121457900
Molecular FormulaC18H18F2N2O2S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol
SMILESCCOc1ccncc1CCCC(O)c1nc2c(F)ccc(F)c2s1
InChIInChI=1S/C18H18F2N2O2S/c1-2-24-15-8-9-21-10-11(15)4-3-5-14(23)18-22-16-12(19)6-7-13(20)17(16)25-18/h6-10,14,23H,2-5H2,1H3
InChIKeyACCJCZKPXUHTMQ-UHFFFAOYSA-N
XLogP4.42
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol?
The IUPAC name of 1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol (CID 121457900) is 1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol.
What is the SMILES notation for 1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol?
The canonical SMILES for 1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol is CCOc1ccncc1CCCC(O)c1nc2c(F)ccc(F)c2s1.
What is the InChIKey of 1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol?
The InChIKey is ACCJCZKPXUHTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2S/c1-2-24-15-8-9-21-10-11(15)4-3-5-14(23)18-22-16-12(19)6-7-13(20)17(16)25-18/h6-10,14,23H,2-5H2,1H3.
What are the key properties of 1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol?
1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol has a molecular weight of 364.42 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-difluoro-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol is sourced from PubChem (CID 121457900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).