2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole

C17H17NO2S — CID 95909841

IUPAC2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3c(C)cc(C)cc3s2)cc1OC
InChIInChI=1S/C17H17NO2S/c1-10-7-11(2)16-15(8-10)21-17(18-16)12-5-6-13(19-3)14(9-12)20-4/h5-9H,1-4H3
InChIKeyVVKJSIVYUSMVFV-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.60
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole

2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole (PubChem CID 95909841) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole
PubChem CID95909841
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3c(C)cc(C)cc3s2)cc1OC
InChIInChI=1S/C17H17NO2S/c1-10-7-11(2)16-15(8-10)21-17(18-16)12-5-6-13(19-3)14(9-12)20-4/h5-9H,1-4H3
InChIKeyVVKJSIVYUSMVFV-UHFFFAOYSA-N
XLogP4.60
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-N,4-dimethyl-1,3-thiazol-5-amine
CID 116885804
5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole
CID 11659503
2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941703
6-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 50849900
2-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-5-methyl-1,3-thiazole
CID 9467644
2-[2-(3,4-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]propan-2-amine
CID 82430183
[4-tert-butyl-2-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 82439229
4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
[2-(4-methoxy-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]hydrazine
CID 116887770
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 46339235
4,6-dimethyl-2-pyridin-2-yl-1,3-benzothiazole
CID 57387521

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole (CID 95909841) is 2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole is COc1ccc(-c2nc3c(C)cc(C)cc3s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole?
The InChIKey is VVKJSIVYUSMVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-10-7-11(2)16-15(8-10)21-17(18-16)12-5-6-13(19-3)14(9-12)20-4/h5-9H,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole?
2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole has a molecular weight of 299.40 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 95909841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).