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

C12H13N3O4S — CID 43515123

IUPACmethyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S/c1-6(12(16)19-3)13-8-4-9-11(20-7(2)14-9)5-10(8)15(17)18/h4-6,13H,1-3H3
InChIKeyNCWYUDGGVJQKSF-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.49
Rot. Bonds4

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

methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate (PubChem CID 43515123) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
PubChem CID43515123
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Namemethyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S/c1-6(12(16)19-3)13-8-4-9-11(20-7(2)14-9)5-10(8)15(17)18/h4-6,13H,1-3H3
InChIKeyNCWYUDGGVJQKSF-UHFFFAOYSA-N
XLogP2.49
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.49
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'}

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

4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350500
2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
CID 83203397
2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine
CID 62840866
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine
CID 80698347
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420
3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
CID 63198819
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol
CID 63200652
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate?
The IUPAC name of methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate (CID 43515123) is methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate is COC(=O)C(C)Nc1cc2nc(C)sc2cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate?
The InChIKey is NCWYUDGGVJQKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-6(12(16)19-3)13-8-4-9-11(20-7(2)14-9)5-10(8)15(17)18/h4-6,13H,1-3H3.
What are the key properties of methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate?
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate has a molecular weight of 295.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate is sourced from PubChem (CID 43515123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).