N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide

C12H14N4O3S — CID 61480152

IUPACN-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
SMILESCCNC(=O)C(C)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3S/c1-3-13-12(17)7(2)15-8-4-5-9-10(14-6-20-9)11(8)16(18)19/h4-7,15H,3H2,1-2H3,(H,13,17)
InChIKeyIWGQOXVXYUSKEM-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.14
Rot. Bonds5

About N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide

N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide (PubChem CID 61480152) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide.

Molecular Properties

Compound NameN-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
PubChem CID61480152
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC NameN-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
SMILESCCNC(=O)C(C)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3S/c1-3-13-12(17)7(2)15-8-4-5-9-10(14-6-20-9)11(8)16(18)19/h4-7,15H,3H2,1-2H3,(H,13,17)
InChIKeyIWGQOXVXYUSKEM-UHFFFAOYSA-N
XLogP2.14
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
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

N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
CID 61480351
4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61474630
4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61462636
2-(3-amino-2-nitroanilino)-N-ethylpropanamide
CID 80801017
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
CID 64701754
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61221168
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide?
The IUPAC name of N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide (CID 61480152) is N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide.
What is the SMILES notation for N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide?
The canonical SMILES for N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide is CCNC(=O)C(C)Nc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide?
The InChIKey is IWGQOXVXYUSKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-13-12(17)7(2)15-8-4-5-9-10(14-6-20-9)11(8)16(18)19/h4-7,15H,3H2,1-2H3,(H,13,17).
What are the key properties of N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide?
N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide has a molecular weight of 294.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide is sourced from PubChem (CID 61480152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).