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

C11H13N3O3S — CID 65109145

IUPAC2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
SMILESCC(C)(O)CNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3S/c1-11(2,15)5-12-7-3-4-8-9(13-6-18-8)10(7)14(16)17/h3-4,6,12,15H,5H2,1-2H3
InChIKeyJUOWAPNUGDXAKL-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.39
Rot. Bonds4

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

2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol (PubChem CID 65109145) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
PubChem CID65109145
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
SMILESCC(C)(O)CNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3S/c1-11(2,15)5-12-7-3-4-8-9(13-6-18-8)10(7)14(16)17/h3-4,6,12,15H,5H2,1-2H3
InChIKeyJUOWAPNUGDXAKL-UHFFFAOYSA-N
XLogP2.39
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.39
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-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol 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

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
3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
CID 64701754
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61221168
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
CID 43451189
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61282016
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 106048189
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 83031015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol (CID 65109145) is 2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol is CC(C)(O)CNc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol?
The InChIKey is JUOWAPNUGDXAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-11(2,15)5-12-7-3-4-8-9(13-6-18-8)10(7)14(16)17/h3-4,6,12,15H,5H2,1-2H3.
What are the key properties of 2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol?
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol has a molecular weight of 267.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol is sourced from PubChem (CID 65109145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).