ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline

C20H28N2O2S — CID 142942990

IUPACethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline
SMILESCC.CC.COCOc1ccc2nc(-c3ccc(N)c(C)c3)sc2c1
InChIInChI=1S/C16H16N2O2S.2C2H6/c1-10-7-11(3-5-13(10)17)16-18-14-6-4-12(20-9-19-2)8-15(14)21-16;2*1-2/h3-8H,9,17H2,1-2H3;2*1-2H3
InChIKeyOJTBMDBHCGYBLU-UHFFFAOYSA-N
MW360.52 g/mol
LogP5.89
Rot. Bonds4

About ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline

ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline (PubChem CID 142942990) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline.

Molecular Properties

Compound Nameethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline
PubChem CID142942990
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Nameethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline
SMILESCC.CC.COCOc1ccc2nc(-c3ccc(N)c(C)c3)sc2c1
InChIInChI=1S/C16H16N2O2S.2C2H6/c1-10-7-11(3-5-13(10)17)16-18-14-6-4-12(20-9-19-2)8-15(14)21-16;2*1-2/h3-8H,9,17H2,1-2H3;2*1-2H3
InChIKeyOJTBMDBHCGYBLU-UHFFFAOYSA-N
XLogP5.89
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
4-(methoxymethoxy)-2-methylaniline
CID 14883323
4-(6-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 45361803
5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline
CID 71567260
4-(6-ethoxy-1,3-benzothiazol-2-yl)pyridin-2-amine
CID 79519060
2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline
CID 158778148
5-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidin-2-amine
CID 24804069
2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 160555222
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline
CID 79511111
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261

Frequently Asked Questions

What is the IUPAC name of ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline?
The IUPAC name of ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline (CID 142942990) is ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline.
What is the SMILES notation for ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline?
The canonical SMILES for ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline is CC.CC.COCOc1ccc2nc(-c3ccc(N)c(C)c3)sc2c1.
What is the InChIKey of ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline?
The InChIKey is OJTBMDBHCGYBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S.2C2H6/c1-10-7-11(3-5-13(10)17)16-18-14-6-4-12(20-9-19-2)8-15(14)21-16;2*1-2/h3-8H,9,17H2,1-2H3;2*1-2H3.
What are the key properties of ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline?
ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline has a molecular weight of 360.52 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline is sourced from PubChem (CID 142942990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).