N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine

C12H16N4O3S — CID 83031015

IUPACN-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
SMILESCOCCNCCNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3S/c1-19-7-6-13-4-5-14-9-2-3-10-11(15-8-20-10)12(9)16(17)18/h2-3,8,13-14H,4-7H2,1H3
InChIKeyIYVXRJVKQUECBL-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.85
Rot. Bonds8

About N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine

N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine (PubChem CID 83031015) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
PubChem CID83031015
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC NameN-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
SMILESCOCCNCCNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3S/c1-19-7-6-13-4-5-14-9-2-3-10-11(15-8-20-10)12(9)16(17)18/h2-3,8,13-14H,4-7H2,1H3
InChIKeyIYVXRJVKQUECBL-UHFFFAOYSA-N
XLogP1.85
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
CID 43451189
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61282016
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
CID 64701754
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 106048189

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine?
The IUPAC name of N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine (CID 83031015) is N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine?
The canonical SMILES for N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine is COCCNCCNc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine?
The InChIKey is IYVXRJVKQUECBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-19-7-6-13-4-5-14-9-2-3-10-11(15-8-20-10)12(9)16(17)18/h2-3,8,13-14H,4-7H2,1H3.
What are the key properties of N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine?
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine has a molecular weight of 296.35 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 83031015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).