N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine

C15H13N3O2S — CID 107804837

IUPACN-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
SMILESO=[N+]([O-])c1ccccc1CCNc1ccc2ncsc2c1
InChIInChI=1S/C15H13N3O2S/c19-18(20)14-4-2-1-3-11(14)7-8-16-12-5-6-13-15(9-12)21-10-17-13/h1-6,9-10,16H,7-8H2
InChIKeyFPFGFFPKRNRQQK-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.86
Rot. Bonds5

About N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine

N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine (PubChem CID 107804837) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
PubChem CID107804837
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC NameN-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
SMILESO=[N+]([O-])c1ccccc1CCNc1ccc2ncsc2c1
InChIInChI=1S/C15H13N3O2S/c19-18(20)14-4-2-1-3-11(14)7-8-16-12-5-6-13-15(9-12)21-10-17-13/h1-6,9-10,16H,7-8H2
InChIKeyFPFGFFPKRNRQQK-UHFFFAOYSA-N
XLogP3.86
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.86
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'}

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Related Compounds

N-(2-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840854
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate
CID 142689334
3-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676
N-(4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853
N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 63062607
4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107621608
3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63063133
N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-6-amine
CID 103731094
5-(1,3-benzothiazol-6-ylamino)pentan-1-ol
CID 103868012
6,7-difluoro-N-[2-(2-nitrophenyl)ethyl]quinazolin-4-amine
CID 91643496
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine (CID 107804837) is N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine is O=[N+]([O-])c1ccccc1CCNc1ccc2ncsc2c1.
What is the InChIKey of N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine?
The InChIKey is FPFGFFPKRNRQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-18(20)14-4-2-1-3-11(14)7-8-16-12-5-6-13-15(9-12)21-10-17-13/h1-6,9-10,16H,7-8H2.
What are the key properties of N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine?
N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine has a molecular weight of 299.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107804837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).