N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline

C16H16N2O2S — CID 60672849

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
SMILESCOc1cc(NCc2nc3ccccc3s2)cc(OC)c1
InChIInChI=1S/C16H16N2O2S/c1-19-12-7-11(8-13(9-12)20-2)17-10-16-18-14-5-3-4-6-15(14)21-16/h3-9,17H,10H2,1-2H3
InChIKeyXEFLYXRSADHUHH-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.93
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline

N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline (PubChem CID 60672849) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
PubChem CID60672849
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
SMILESCOc1cc(NCc2nc3ccccc3s2)cc(OC)c1
InChIInChI=1S/C16H16N2O2S/c1-19-12-7-11(8-13(9-12)20-2)17-10-16-18-14-5-3-4-6-15(14)21-16/h3-9,17H,10H2,1-2H3
InChIKeyXEFLYXRSADHUHH-UHFFFAOYSA-N
XLogP3.93
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114839332
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline
CID 79511098
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
2-[(3,5-dimethoxyphenyl)methoxy]-1,3-benzothiazole
CID 162662494
N-(1,3-benzothiazol-2-ylmethyl)-1-methoxy-2-methylpropan-2-amine
CID 115747923
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline (CID 60672849) is N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline is COc1cc(NCc2nc3ccccc3s2)cc(OC)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline?
The InChIKey is XEFLYXRSADHUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-19-12-7-11(8-13(9-12)20-2)17-10-16-18-14-5-3-4-6-15(14)21-16/h3-9,17H,10H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline?
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline has a molecular weight of 300.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline is sourced from PubChem (CID 60672849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).