6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine

C12H15N3O3S — CID 96710333

IUPAC6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine
SMILESCCc1cc([N+](=O)[O-])c2nc(NCCOC)sc2c1
InChIInChI=1S/C12H15N3O3S/c1-3-8-6-9(15(16)17)11-10(7-8)19-12(14-11)13-4-5-18-2/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyCCDXPUMVFYDVMO-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.83
Rot. Bonds6

About 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine

6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine (PubChem CID 96710333) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine
PubChem CID96710333
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine
SMILESCCc1cc([N+](=O)[O-])c2nc(NCCOC)sc2c1
InChIInChI=1S/C12H15N3O3S/c1-3-8-6-9(15(16)17)11-10(7-8)19-12(14-11)13-4-5-18-2/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyCCDXPUMVFYDVMO-UHFFFAOYSA-N
XLogP2.83
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-N-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-amine
CID 82549477
N-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-amine
CID 78908863
5-methoxy-N-(2-methoxyethyl)benzo[e][1,3]benzothiazol-2-amine
CID 82548972
N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133413670
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18194883
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43989050
formic acid;N-(2-methoxyethyl)-6-methyl-3-nitropyridin-2-amine
CID 175490837
4-N-(2-methoxyethyl)-5-nitropyridine-2,4-diamine
CID 130469784
4-methoxy-N-(2-methoxyethyl)-7-methyl-1,3-benzothiazol-2-amine
CID 82549536

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine (CID 96710333) is 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine is CCc1cc([N+](=O)[O-])c2nc(NCCOC)sc2c1.
What is the InChIKey of 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine?
The InChIKey is CCDXPUMVFYDVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-3-8-6-9(15(16)17)11-10(7-8)19-12(14-11)13-4-5-18-2/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine?
6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine has a molecular weight of 281.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-(2-methoxyethyl)-4-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 96710333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).