N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine

C14H13N4O2S+ — CID 9023742

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NCCc1nc2ccccc2s1
InChIInChI=1S/C14H12N4O2S/c19-18(20)11-5-3-8-15-14(11)16-9-7-13-17-10-4-1-2-6-12(10)21-13/h1-6,8H,7,9H2,(H,15,16)/p+1
InChIKeyFBIAJWYFLGZEJO-UHFFFAOYSA-O
MW301.35 g/mol
LogP2.67
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine (PubChem CID 9023742) has the molecular formula C14H13N4O2S+ and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine
PubChem CID9023742
Molecular FormulaC14H13N4O2S+
Molecular Weight301.35 g/mol
Exact Mass301.08
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NCCc1nc2ccccc2s1
InChIInChI=1S/C14H12N4O2S/c19-18(20)11-5-3-8-15-14(11)16-9-7-13-17-10-4-1-2-6-12(10)21-13/h1-6,8H,7,9H2,(H,15,16)/p+1
InChIKeyFBIAJWYFLGZEJO-UHFFFAOYSA-O
XLogP2.67
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine 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-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43768179
N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide
CID 18110615
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133426341
N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9113536
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9023748
2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 78822413
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4796064
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
CID 8560374

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine (CID 9023742) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine is O=[N+]([O-])c1ccc[nH+]c1NCCc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine?
The InChIKey is FBIAJWYFLGZEJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N4O2S/c19-18(20)11-5-3-8-15-14(11)16-9-7-13-17-10-4-1-2-6-12(10)21-13/h1-6,8H,7,9H2,(H,15,16)/p+1.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine has a molecular weight of 301.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 9023742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).