N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine

C13H17N3O3S — CID 104762503

IUPACN-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
SMILESCOC(C)(C)CNc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-8-15-10-5-9(14-7-13(2,3)19-4)11(16(17)18)6-12(10)20-8/h5-6,14H,7H2,1-4H3
InChIKeyUEMUQJCJGPQHQJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.35
Rot. Bonds5

About N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine

N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine (PubChem CID 104762503) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
PubChem CID104762503
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
SMILESCOC(C)(C)CNc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-8-15-10-5-9(14-7-13(2,3)19-4)11(16(17)18)6-12(10)20-8/h5-6,14H,7H2,1-4H3
InChIKeyUEMUQJCJGPQHQJ-UHFFFAOYSA-N
XLogP3.35
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
CID 83203397
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420
2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine
CID 63295749
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
2-methyl-6-nitro-N-(2-prop-2-ynylsulfanylethyl)-1,3-benzothiazol-5-amine
CID 106430695
2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 80584256
2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 43450558
2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 79781355

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine (CID 104762503) is N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine is COC(C)(C)CNc1cc2nc(C)sc2cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine?
The InChIKey is UEMUQJCJGPQHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8-15-10-5-9(14-7-13(2,3)19-4)11(16(17)18)6-12(10)20-8/h5-6,14H,7H2,1-4H3.
What are the key properties of N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine?
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine has a molecular weight of 295.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 104762503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).