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

C13H13N5O2S — CID 107463570

IUPACN-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine
SMILESCCc1nn(C)cc1Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O2S/c1-3-8-10(6-17(2)16-8)15-9-4-5-11-12(14-7-21-11)13(9)18(19)20/h4-7,15H,3H2,1-2H3
InChIKeyFPABYWKOOUINBW-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.24
Rot. Bonds4

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

N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 107463570) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine
PubChem CID107463570
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC NameN-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine
SMILESCCc1nn(C)cc1Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O2S/c1-3-8-10(6-17(2)16-8)15-9-4-5-11-12(14-7-21-11)13(9)18(19)20/h4-7,15H,3H2,1-2H3
InChIKeyFPABYWKOOUINBW-UHFFFAOYSA-N
XLogP3.24
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(3-ethyl-1-methylpyrazol-4-yl)-2-nitropyridin-3-amine
CID 113349603
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
3-ethyl-1-methyl-N-(2-methyl-5-nitrophenyl)pyrazol-4-amine
CID 107463745
N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
CID 61480351
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 106048189
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61480152
4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61462636
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 62399154

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine (CID 107463570) is N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine is CCc1nn(C)cc1Nc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is FPABYWKOOUINBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-3-8-10(6-17(2)16-8)15-9-4-5-11-12(14-7-21-11)13(9)18(19)20/h4-7,15H,3H2,1-2H3.
What are the key properties of N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine?
N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 303.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 107463570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).