2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole

C19H11N3O5S — CID 126255565

IUPAC2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccccc4s3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H11N3O5S/c23-21(24)13-8-9-17(16(11-13)22(25)26)27-14-5-3-4-12(10-14)19-20-15-6-1-2-7-18(15)28-19/h1-11H
InChIKeyHSXHLFYTQIIDEY-UHFFFAOYSA-N
MW393.38 g/mol
LogP5.57
Rot. Bonds5

About 2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole

2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole (PubChem CID 126255565) has the molecular formula C19H11N3O5S and a molecular weight of 393.38 g/mol. Its IUPAC name is 2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole
PubChem CID126255565
Molecular FormulaC19H11N3O5S
Molecular Weight393.38 g/mol
Exact Mass393.04
IUPAC Name2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccccc4s3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H11N3O5S/c23-21(24)13-8-9-17(16(11-13)22(25)26)27-14-5-3-4-12(10-14)19-20-15-6-1-2-7-18(15)28-19/h1-11H
InChIKeyHSXHLFYTQIIDEY-UHFFFAOYSA-N
XLogP5.57
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.38
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 15995520
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole
CID 58637268
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 110830164
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769
4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine
CID 141407884
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol
CID 102106626
3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline
CID 134814587

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole (CID 126255565) is 2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccccc4s3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole?
The InChIKey is HSXHLFYTQIIDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O5S/c23-21(24)13-8-9-17(16(11-13)22(25)26)27-14-5-3-4-12(10-14)19-20-15-6-1-2-7-18(15)28-19/h1-11H.
What are the key properties of 2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole?
2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole has a molecular weight of 393.38 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 126255565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).