2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole

C13H6ClN3O5S — CID 56575862

IUPAC2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(Oc3ccc(Cl)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C13H6ClN3O5S/c14-7-1-4-11(10(5-7)17(20)21)22-13-15-9-3-2-8(16(18)19)6-12(9)23-13/h1-6H
InChIKeyYUYQRKZBVJZTIV-UHFFFAOYSA-N
MW351.73 g/mol
LogP4.56
Rot. Bonds4

About 2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole

2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole (PubChem CID 56575862) has the molecular formula C13H6ClN3O5S and a molecular weight of 351.73 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole
PubChem CID56575862
Molecular FormulaC13H6ClN3O5S
Molecular Weight351.73 g/mol
Exact Mass350.97
IUPAC Name2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(Oc3ccc(Cl)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C13H6ClN3O5S/c14-7-1-4-11(10(5-7)17(20)21)22-13-15-9-3-2-8(16(18)19)6-12(9)23-13/h1-6H
InChIKeyYUYQRKZBVJZTIV-UHFFFAOYSA-N
XLogP4.56
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.73
LogP ≤ 54.56
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-methoxy-6-nitro-1,3-benzothiazole
CID 638562
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
2-(2,4-dichlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 4126350
5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole
CID 133426204
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole
CID 56575187
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide
CID 112811856
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole (CID 56575862) is 2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(Oc3ccc(Cl)cc3[N+](=O)[O-])sc2c1.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole?
The InChIKey is YUYQRKZBVJZTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClN3O5S/c14-7-1-4-11(10(5-7)17(20)21)22-13-15-9-3-2-8(16(18)19)6-12(9)23-13/h1-6H.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole?
2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole has a molecular weight of 351.73 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 56575862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).