2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine

C13H17N3O2S — CID 63550367

IUPAC2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine
SMILESCCC(N)C(C)c1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O2S/c1-4-10(14)7(2)9-5-11-13(19-8(3)15-11)6-12(9)16(17)18/h5-7,10H,4,14H2,1-3H3
InChIKeyVQLWLUQKHRFKNH-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.35
Rot. Bonds4

About 2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine

2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine (PubChem CID 63550367) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine.

Molecular Properties

Compound Name2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine
PubChem CID63550367
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine
SMILESCCC(N)C(C)c1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O2S/c1-4-10(14)7(2)9-5-11-13(19-8(3)15-11)6-12(9)16(17)18/h5-7,10H,4,14H2,1-3H3
InChIKeyVQLWLUQKHRFKNH-UHFFFAOYSA-N
XLogP3.35
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
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

3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
CID 63198819
5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole
CID 63202898
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
CID 159179835
2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine
CID 80698347
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350500
1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol
CID 63200652
2-(3-nitro-4-pyridinyl)pentan-3-amine
CID 63548618
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420
5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole
CID 63205058

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine?
The IUPAC name of 2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine (CID 63550367) is 2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine.
What is the SMILES notation for 2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine?
The canonical SMILES for 2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine is CCC(N)C(C)c1cc2nc(C)sc2cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine?
The InChIKey is VQLWLUQKHRFKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-10(14)7(2)9-5-11-13(19-8(3)15-11)6-12(9)16(17)18/h5-7,10H,4,14H2,1-3H3.
What are the key properties of 2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine?
2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine has a molecular weight of 279.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine is sourced from PubChem (CID 63550367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).