3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol

C22H20N2O3S — CID 135862953

IUPAC3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol
SMILESCOc1cc(O)c(C2=Nc3ccccc3SC2Cc2ccccn2)c(OC)c1
InChIInChI=1S/C22H20N2O3S/c1-26-15-12-17(25)21(18(13-15)27-2)22-20(11-14-7-5-6-10-23-14)28-19-9-4-3-8-16(19)24-22/h3-10,12-13,20,25H,11H2,1-2H3
InChIKeyZCXITFYEOJCTEQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.64
Rot. Bonds5

About 3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol

3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol (PubChem CID 135862953) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol.

Molecular Properties

Compound Name3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol
PubChem CID135862953
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol
SMILESCOc1cc(O)c(C2=Nc3ccccc3SC2Cc2ccccn2)c(OC)c1
InChIInChI=1S/C22H20N2O3S/c1-26-15-12-17(25)21(18(13-15)27-2)22-20(11-14-7-5-6-10-23-14)28-19-9-4-3-8-16(19)24-22/h3-10,12-13,20,25H,11H2,1-2H3
InChIKeyZCXITFYEOJCTEQ-UHFFFAOYSA-N
XLogP4.64
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,4-dimethoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanol
CID 111116702
2-(2,4-dimethoxyphenyl)-3,5-dimethoxyphenol
CID 165177874
1-(2,4-dimethoxyphenyl)-3-pyridin-2-ylpropan-1-one
CID 105097831
2-[(3,4,5-trimethoxyphenoxy)methyl]pyridine
CID 121304269
N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
CID 92868308
2-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 135748153
5-[(2S)-4-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
CID 135748151
2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 2728681
5-methoxy-2-(pyridin-2-ylmethoxy)aniline
CID 16775223
2-methyl-1-(pyridin-2-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110970855
2-hydroxy-4-methoxy-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 43565722
1-(2,4-dimethoxyphenyl)-3-pyridin-2-ylpropan-1-amine
CID 105145160

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol?
The IUPAC name of 3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol (CID 135862953) is 3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol.
What is the SMILES notation for 3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol?
The canonical SMILES for 3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol is COc1cc(O)c(C2=Nc3ccccc3SC2Cc2ccccn2)c(OC)c1.
What is the InChIKey of 3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol?
The InChIKey is ZCXITFYEOJCTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-26-15-12-17(25)21(18(13-15)27-2)22-20(11-14-7-5-6-10-23-14)28-19-9-4-3-8-16(19)24-22/h3-10,12-13,20,25H,11H2,1-2H3.
What are the key properties of 3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol?
3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol has a molecular weight of 392.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol is sourced from PubChem (CID 135862953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).