4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole

C13H17NS — CID 91353241

IUPAC4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole
SMILESCc1ccc(CC(C)(C)C)c2ncsc12
InChIInChI=1S/C13H17NS/c1-9-5-6-10(7-13(2,3)4)11-12(9)15-8-14-11/h5-6,8H,7H2,1-4H3
InChIKeyLOXXEYUQGCENJO-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.19
Rot. Bonds1

About 4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole

4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole (PubChem CID 91353241) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole
PubChem CID91353241
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole
SMILESCc1ccc(CC(C)(C)C)c2ncsc12
InChIInChI=1S/C13H17NS/c1-9-5-6-10(7-13(2,3)4)11-12(9)15-8-14-11/h5-6,8H,7H2,1-4H3
InChIKeyLOXXEYUQGCENJO-UHFFFAOYSA-N
XLogP4.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-7-propan-2-yl-1,3-benzothiazole
CID 130378060
7-(2,2-dimethylpropyl)-[1,3]thiazolo[4,5-c]pyridine
CID 175626724
7-ethyl-4-methyl-[1,3]thiazolo[5,4-c]pyridine
CID 91016106
1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine
CID 22419921
4-chloro-7-methyl-[1,3]thiazolo[4,5-c]pyridine
CID 76850479
4-(2,2-dimethylpropyl)-5-propan-2-yl-1,3-thiazole
CID 171539042
1-(2,2-dimethylpropyl)-2-methylbenzene
CID 21464495
7-tert-butyl-4-ethyl-[1,3]thiazolo[5,4-c]pyridine
CID 91236238
6-hexyl-4,7-dimethyl-1,3-benzothiazole
CID 91133932
4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole
CID 67513422
[4-(2,2-dimethylpropyl)-3-methylphenyl]phosphane
CID 170116946
4-chloro-2-(2,2-dimethylpropyl)-1-methylbenzene
CID 20782922

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole?
The IUPAC name of 4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole (CID 91353241) is 4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole is Cc1ccc(CC(C)(C)C)c2ncsc12.
What is the InChIKey of 4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole?
The InChIKey is LOXXEYUQGCENJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-9-5-6-10(7-13(2,3)4)11-12(9)15-8-14-11/h5-6,8H,7H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole?
4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole has a molecular weight of 219.35 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-7-methyl-1,3-benzothiazole is sourced from PubChem (CID 91353241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).