3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile

C12H12N4O2S — CID 43450387

IUPAC3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile
SMILESCc1nc2cc(N(C)CCC#N)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H12N4O2S/c1-8-14-9-6-10(15(2)5-3-4-13)11(16(17)18)7-12(9)19-8/h6-7H,3,5H2,1-2H3
InChIKeyXLMPVKLVEQZALP-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.86
Rot. Bonds4

About 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile

3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile (PubChem CID 43450387) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile
PubChem CID43450387
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile
SMILESCc1nc2cc(N(C)CCC#N)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H12N4O2S/c1-8-14-9-6-10(15(2)5-3-4-13)11(16(17)18)7-12(9)19-8/h6-7H,3,5H2,1-2H3
InChIKeyXLMPVKLVEQZALP-UHFFFAOYSA-N
XLogP2.86
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
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 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile?
The IUPAC name of 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile (CID 43450387) is 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile?
The canonical SMILES for 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile is Cc1nc2cc(N(C)CCC#N)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile?
The InChIKey is XLMPVKLVEQZALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8-14-9-6-10(15(2)5-3-4-13)11(16(17)18)7-12(9)19-8/h6-7H,3,5H2,1-2H3.
What are the key properties of 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile?
3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile has a molecular weight of 276.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile is sourced from PubChem (CID 43450387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).