N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine

C12H14N4O2S — CID 66181987

IUPACN-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine
SMILESCCN(c1ccc2scnc2c1[N+](=O)[O-])C1CNC1
InChIInChI=1S/C12H14N4O2S/c1-2-15(8-5-13-6-8)9-3-4-10-11(14-7-19-10)12(9)16(17)18/h3-4,7-8,13H,2,5-6H2,1H3
InChIKeyAMXIOHMFKXBTGX-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.00
Rot. Bonds4

About N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine

N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 66181987) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine
PubChem CID66181987
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine
SMILESCCN(c1ccc2scnc2c1[N+](=O)[O-])C1CNC1
InChIInChI=1S/C12H14N4O2S/c1-2-15(8-5-13-6-8)9-3-4-10-11(14-7-19-10)12(9)16(17)18/h3-4,7-8,13H,2,5-6H2,1H3
InChIKeyAMXIOHMFKXBTGX-UHFFFAOYSA-N
XLogP2.00
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine (CID 66181987) is N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine is CCN(c1ccc2scnc2c1[N+](=O)[O-])C1CNC1.
What is the InChIKey of N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is AMXIOHMFKXBTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-15(8-5-13-6-8)9-3-4-10-11(14-7-19-10)12(9)16(17)18/h3-4,7-8,13H,2,5-6H2,1H3.
What are the key properties of N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine?
N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 278.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 66181987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).