4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol

C18H17FN2OS — CID 135524558

IUPAC4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccc(F)cc1-c1nc2ccc(CN3CCCC3)cc2s1
InChIInChI=1S/C18H17FN2OS/c19-13-4-6-16(22)14(10-13)18-20-15-5-3-12(9-17(15)23-18)11-21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8,11H2
InChIKeyKFSZWDFBWHIHEG-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.40
Rot. Bonds3

About 4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol

4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol (PubChem CID 135524558) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol
PubChem CID135524558
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccc(F)cc1-c1nc2ccc(CN3CCCC3)cc2s1
InChIInChI=1S/C18H17FN2OS/c19-13-4-6-16(22)14(10-13)18-20-15-5-3-12(9-17(15)23-18)11-21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8,11H2
InChIKeyKFSZWDFBWHIHEG-UHFFFAOYSA-N
XLogP4.40
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol
CID 174482863
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
2-fluoro-5-(pyrrolidin-1-ylmethyl)phenol
CID 117221584
[2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 135787890
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
(NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine
CID 136862914
2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide
CID 47003390
2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 174442439
2-(2-bromo-5-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470297
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
[2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 135503693

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol (CID 135524558) is 4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol is Oc1ccc(F)cc1-c1nc2ccc(CN3CCCC3)cc2s1.
What is the InChIKey of 4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol?
The InChIKey is KFSZWDFBWHIHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c19-13-4-6-16(22)14(10-13)18-20-15-5-3-12(9-17(15)23-18)11-21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8,11H2.
What are the key properties of 4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol?
4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol has a molecular weight of 328.41 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 135524558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).