6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine

C15H13N3O3S — CID 53297729

IUPAC6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCOc3ccccc3)sc2c1
InChIInChI=1S/C15H13N3O3S/c19-18(20)11-6-7-13-14(10-11)22-15(17-13)16-8-9-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,16,17)
InChIKeyWOBCIWFVKKJHDS-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.70
Rot. Bonds6

About 6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine

6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine (PubChem CID 53297729) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
PubChem CID53297729
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCOc3ccccc3)sc2c1
InChIInChI=1S/C15H13N3O3S/c19-18(20)11-6-7-13-14(10-11)22-15(17-13)16-8-9-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,16,17)
InChIKeyWOBCIWFVKKJHDS-UHFFFAOYSA-N
XLogP3.70
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 75371848
N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575994
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56574077
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 2072077
1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 56574009
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine (CID 53297729) is 6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(NCCOc3ccccc3)sc2c1.
What is the InChIKey of 6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine?
The InChIKey is WOBCIWFVKKJHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c19-18(20)11-6-7-13-14(10-11)22-15(17-13)16-8-9-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,16,17).
What are the key properties of 6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine?
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine has a molecular weight of 315.35 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 53297729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).