3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one

C13H14N2O3S — CID 63198819

IUPAC3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
SMILESCc1nc2cc(CC(=O)C(C)C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H14N2O3S/c1-7(2)12(16)5-9-4-10-13(19-8(3)14-10)6-11(9)15(17)18/h4,6-7H,5H2,1-3H3
InChIKeyJLMOXHSZFXJKJS-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.28
Rot. Bonds4

About 3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one

3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one (PubChem CID 63198819) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
PubChem CID63198819
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
SMILESCc1nc2cc(CC(=O)C(C)C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H14N2O3S/c1-7(2)12(16)5-9-4-10-13(19-8(3)14-10)6-11(9)15(17)18/h4,6-7H,5H2,1-3H3
InChIKeyJLMOXHSZFXJKJS-UHFFFAOYSA-N
XLogP3.28
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol
CID 63200652
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole
CID 63202898
5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole
CID 63205058
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine
CID 63550367
4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350500
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
CID 83203397
2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
CID 159179835

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one (CID 63198819) is 3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one is Cc1nc2cc(CC(=O)C(C)C)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one?
The InChIKey is JLMOXHSZFXJKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(2)12(16)5-9-4-10-13(19-8(3)14-10)6-11(9)15(17)18/h4,6-7H,5H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one?
3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one has a molecular weight of 278.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one is sourced from PubChem (CID 63198819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).