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

C18H17F3N2OS — CID 56979323

IUPAC6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol
SMILESCCCCc1ccc(O)c(Cc2nc3cc(C(F)(F)F)ccc3s2)n1
InChIInChI=1S/C18H17F3N2OS/c1-2-3-4-12-6-7-15(24)13(22-12)10-17-23-14-9-11(18(19,20)21)5-8-16(14)25-17/h5-9,24H,2-4,10H2,1H3
InChIKeyPBCWCJCYCBKICA-UHFFFAOYSA-N
MW366.41 g/mol
LogP5.35
Rot. Bonds5

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

6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol (PubChem CID 56979323) has the molecular formula C18H17F3N2OS and a molecular weight of 366.41 g/mol. Its IUPAC name is 6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol.

Molecular Properties

Compound Name6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol
PubChem CID56979323
Molecular FormulaC18H17F3N2OS
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol
SMILESCCCCc1ccc(O)c(Cc2nc3cc(C(F)(F)F)ccc3s2)n1
InChIInChI=1S/C18H17F3N2OS/c1-2-3-4-12-6-7-15(24)13(22-12)10-17-23-14-9-11(18(19,20)21)5-8-16(14)25-17/h5-9,24H,2-4,10H2,1H3
InChIKeyPBCWCJCYCBKICA-UHFFFAOYSA-N
XLogP5.35
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.41
LogP ≤ 55.35
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-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol?
The IUPAC name of 6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol (CID 56979323) is 6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol.
What is the SMILES notation for 6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol?
The canonical SMILES for 6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol is CCCCc1ccc(O)c(Cc2nc3cc(C(F)(F)F)ccc3s2)n1.
What is the InChIKey of 6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol?
The InChIKey is PBCWCJCYCBKICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2OS/c1-2-3-4-12-6-7-15(24)13(22-12)10-17-23-14-9-11(18(19,20)21)5-8-16(14)25-17/h5-9,24H,2-4,10H2,1H3.
What are the key properties of 6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol?
6-butyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol has a molecular weight of 366.41 g/mol, XLogP of 5.35, 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-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-ol is sourced from PubChem (CID 56979323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).