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

C11H12N4O3S — CID 61221168

IUPAC2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
SMILESCC(C)(Nc1ccc2scnc2c1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H12N4O3S/c1-11(2,10(12)16)14-6-3-4-7-8(13-5-19-7)9(6)15(17)18/h3-5,14H,1-2H3,(H2,12,16)
InChIKeyOHWZAEAMFZKHKG-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.88
Rot. Bonds4

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

2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide (PubChem CID 61221168) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide.

Molecular Properties

Compound Name2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
PubChem CID61221168
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
SMILESCC(C)(Nc1ccc2scnc2c1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H12N4O3S/c1-11(2,10(12)16)14-6-3-4-7-8(13-5-19-7)9(6)15(17)18/h3-5,14H,1-2H3,(H2,12,16)
InChIKeyOHWZAEAMFZKHKG-UHFFFAOYSA-N
XLogP1.88
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.88
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'}

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

3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
CID 64701754
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
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
CID 43451189
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
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
N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 62399154
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61282016

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide?
The IUPAC name of 2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide (CID 61221168) is 2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide.
What is the SMILES notation for 2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide?
The canonical SMILES for 2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide is CC(C)(Nc1ccc2scnc2c1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide?
The InChIKey is OHWZAEAMFZKHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-11(2,10(12)16)14-6-3-4-7-8(13-5-19-7)9(6)15(17)18/h3-5,14H,1-2H3,(H2,12,16).
What are the key properties of 2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide?
2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide has a molecular weight of 280.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide is sourced from PubChem (CID 61221168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).