N-(4-nitrophenyl)-1,3-benzothiazol-6-amine

C13H9N3O2S — CID 112840853

IUPACN-(4-nitrophenyl)-1,3-benzothiazol-6-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc3ncsc3c2)cc1
InChIInChI=1S/C13H9N3O2S/c17-16(18)11-4-1-9(2-5-11)15-10-3-6-12-13(7-10)19-8-14-12/h1-8,15H
InChIKeyOCGFTBRXYXEVBY-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.95
Rot. Bonds3

About N-(4-nitrophenyl)-1,3-benzothiazol-6-amine

N-(4-nitrophenyl)-1,3-benzothiazol-6-amine (PubChem CID 112840853) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is N-(4-nitrophenyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-1,3-benzothiazol-6-amine
PubChem CID112840853
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC NameN-(4-nitrophenyl)-1,3-benzothiazol-6-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc3ncsc3c2)cc1
InChIInChI=1S/C13H9N3O2S/c17-16(18)11-4-1-9(2-5-11)15-10-3-6-12-13(7-10)19-8-14-12/h1-8,15H
InChIKeyOCGFTBRXYXEVBY-UHFFFAOYSA-N
XLogP3.95
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.95
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-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840865
(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
CID 59671611
N-(2-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840854
2-amino-5-(1,3-benzothiazol-6-ylamino)benzamide
CID 107800531
6-bromo-1,3-benzothiazole;nitrobenzene
CID 160916234
N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride
CID 143595084
4-(1,3-benzothiazol-6-ylamino)-2-fluorobenzonitrile
CID 107805491
4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 112840855
4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide
CID 107806262
4-(4-nitroanilino)benzene-1,2-diol
CID 154216315
N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
CID 107804837
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(4-nitrophenyl)-1,3-benzothiazol-6-amine (CID 112840853) is N-(4-nitrophenyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(4-nitrophenyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(4-nitrophenyl)-1,3-benzothiazol-6-amine is O=[N+]([O-])c1ccc(Nc2ccc3ncsc3c2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-1,3-benzothiazol-6-amine?
The InChIKey is OCGFTBRXYXEVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c17-16(18)11-4-1-9(2-5-11)15-10-3-6-12-13(7-10)19-8-14-12/h1-8,15H.
What are the key properties of N-(4-nitrophenyl)-1,3-benzothiazol-6-amine?
N-(4-nitrophenyl)-1,3-benzothiazol-6-amine has a molecular weight of 271.30 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 112840853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).