4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol

C20H15FN2OS — CID 135862954

IUPAC4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol
SMILESOc1ccc(F)cc1C1=Nc2ccccc2SC1Cc1ccccn1
InChIInChI=1S/C20H15FN2OS/c21-13-8-9-17(24)15(11-13)20-19(12-14-5-3-4-10-22-14)25-18-7-2-1-6-16(18)23-20/h1-11,19,24H,12H2
InChIKeyJPWBNTGMQRADIE-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.76
Rot. Bonds3

About 4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol

4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol (PubChem CID 135862954) has the molecular formula C20H15FN2OS and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol
PubChem CID135862954
Molecular FormulaC20H15FN2OS
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC Name4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol
SMILESOc1ccc(F)cc1C1=Nc2ccccc2SC1Cc1ccccn1
InChIInChI=1S/C20H15FN2OS/c21-13-8-9-17(24)15(11-13)20-19(12-14-5-3-4-10-22-14)25-18-7-2-1-6-16(18)23-20/h1-11,19,24H,12H2
InChIKeyJPWBNTGMQRADIE-UHFFFAOYSA-N
XLogP4.76
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-5-fluoro-2-(2-(5-(2-fluorophenylsulfonyl)pyridin-2-yl)vinyl)phenol
CID 135797785
(E)-2-(2-(5-(2-fluorophenylsulfonyl)pyridin-2-yl)vinyl)phenol
CID 136117980
2-[4-[(E)-2-(4-aminophenyl)ethenyl]-2-pyridinyl]-4-fluorophenol
CID 155516972
4-[[1-(5-Cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide
CID 72697162
2-[[[6-(4-Ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol
CID 122182770
2-[2-(2-Propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenol
CID 25013059
3-(2-Pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 44587542
3-(2-Pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 44587543
3-(2-Thiophen-2-yl-4-pyridinyl)phenol
CID 46887578
2-[(4-Fluorophenyl)sulfanyl-(4-methoxyphenyl)methyl]pyridine
CID 71594972
2-[4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyridinyl]-4-fluorophenol
CID 155518169
2,6-Ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol
CID 155519528

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol?
The IUPAC name of 4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol (CID 135862954) is 4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol?
The canonical SMILES for 4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol is Oc1ccc(F)cc1C1=Nc2ccccc2SC1Cc1ccccn1.
What is the InChIKey of 4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol?
The InChIKey is JPWBNTGMQRADIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2OS/c21-13-8-9-17(24)15(11-13)20-19(12-14-5-3-4-10-22-14)25-18-7-2-1-6-16(18)23-20/h1-11,19,24H,12H2.
What are the key properties of 4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol?
4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol has a molecular weight of 350.42 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol is sourced from PubChem (CID 135862954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).