5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one

C12H14N2OS — CID 116999772

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one
SMILESCC(=O)CCCc1ccc2nc(N)sc2c1
InChIInChI=1S/C12H14N2OS/c1-8(15)3-2-4-9-5-6-10-11(7-9)16-12(13)14-10/h5-7H,2-4H2,1H3,(H2,13,14)
InChIKeyZPIASVMNFRJBOU-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.79
Rot. Bonds4

About 5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one

5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one (PubChem CID 116999772) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one
PubChem CID116999772
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one
SMILESCC(=O)CCCc1ccc2nc(N)sc2c1
InChIInChI=1S/C12H14N2OS/c1-8(15)3-2-4-9-5-6-10-11(7-9)16-12(13)14-10/h5-7H,2-4H2,1H3,(H2,13,14)
InChIKeyZPIASVMNFRJBOU-UHFFFAOYSA-N
XLogP2.79
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(ethylamino)ethyl]-1,3-benzothiazol-2-amine
CID 116999742
N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane
CID 143717126
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid
CID 116999762
2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid
CID 116999798
6-(2-methylpropyl)-1,3-benzothiazol-2-amine
CID 20771989
6-[[methyl(pentyl)amino]methyl]-1,3-benzothiazol-2-amine
CID 65348699
6-(2-ethylbutyl)-1,3-benzothiazol-2-amine
CID 118873963
N-(2-acetamidoethyl)-2-amino-1,3-benzothiazole-6-carboxamide
CID 60636547
2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one (CID 116999772) is 5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one is CC(=O)CCCc1ccc2nc(N)sc2c1.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one?
The InChIKey is ZPIASVMNFRJBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8(15)3-2-4-9-5-6-10-11(7-9)16-12(13)14-10/h5-7H,2-4H2,1H3,(H2,13,14).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one?
5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one has a molecular weight of 234.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one is sourced from PubChem (CID 116999772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).