6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol

C17H16F2N2OS — CID 57057683

IUPAC6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol
SMILESCCCCc1ccc(O)c(Cc2nc3cc(F)cc(F)c3s2)n1
InChIInChI=1S/C17H16F2N2OS/c1-2-3-4-11-5-6-15(22)13(20-11)9-16-21-14-8-10(18)7-12(19)17(14)23-16/h5-8,22H,2-4,9H2,1H3
InChIKeyVIJHCKGITMDKLD-UHFFFAOYSA-N
MW334.39 g/mol
LogP4.61
Rot. Bonds5

About 6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol

6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol (PubChem CID 57057683) has the molecular formula C17H16F2N2OS and a molecular weight of 334.39 g/mol. Its IUPAC name is 6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol.

Molecular Properties

Compound Name6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol
PubChem CID57057683
Molecular FormulaC17H16F2N2OS
Molecular Weight334.39 g/mol
Exact Mass334.10
IUPAC Name6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol
SMILESCCCCc1ccc(O)c(Cc2nc3cc(F)cc(F)c3s2)n1
InChIInChI=1S/C17H16F2N2OS/c1-2-3-4-11-5-6-15(22)13(20-11)9-16-21-14-8-10(18)7-12(19)17(14)23-16/h5-8,22H,2-4,9H2,1H3
InChIKeyVIJHCKGITMDKLD-UHFFFAOYSA-N
XLogP4.61
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol?
The IUPAC name of 6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol (CID 57057683) is 6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol.
What is the SMILES notation for 6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol?
The canonical SMILES for 6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol is CCCCc1ccc(O)c(Cc2nc3cc(F)cc(F)c3s2)n1.
What is the InChIKey of 6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol?
The InChIKey is VIJHCKGITMDKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2OS/c1-2-3-4-11-5-6-15(22)13(20-11)9-16-21-14-8-10(18)7-12(19)17(14)23-16/h5-8,22H,2-4,9H2,1H3.
What are the key properties of 6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol?
6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol has a molecular weight of 334.39 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-ol is sourced from PubChem (CID 57057683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).