1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one

C14H17NOS — CID 117371683

IUPAC1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
SMILESCC(=O)Cc1ccc2sc(C(C)(C)C)nc2c1
InChIInChI=1S/C14H17NOS/c1-9(16)7-10-5-6-12-11(8-10)15-13(17-12)14(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeyGFXAKPQLFKLYEJ-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.73
Rot. Bonds2

About 1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one

1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one (PubChem CID 117371683) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
PubChem CID117371683
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
SMILESCC(=O)Cc1ccc2sc(C(C)(C)C)nc2c1
InChIInChI=1S/C14H17NOS/c1-9(16)7-10-5-6-12-11(8-10)15-13(17-12)14(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeyGFXAKPQLFKLYEJ-UHFFFAOYSA-N
XLogP3.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-tert-butyl-1,3-benzothiazol-5-yl)methanamine
CID 82286426
1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine
CID 117379784
3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315
2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole
CID 71228887
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939
2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
CID 83898511
2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
CID 5092860
2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid
CID 83897148
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole
CID 139475034
2-tert-butyl-1,3-benzothiazole-5-carbonitrile
CID 117308454
2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
CID 142320574

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one?
The IUPAC name of 1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one (CID 117371683) is 1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one.
What is the SMILES notation for 1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one?
The canonical SMILES for 1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one is CC(=O)Cc1ccc2sc(C(C)(C)C)nc2c1.
What is the InChIKey of 1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one?
The InChIKey is GFXAKPQLFKLYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-9(16)7-10-5-6-12-11(8-10)15-13(17-12)14(2,3)4/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one?
1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one has a molecular weight of 247.36 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one is sourced from PubChem (CID 117371683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).