4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole

C14H10N2O3S — CID 141045285

IUPAC4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole
SMILESCOc1ccc(-c2cccc([N+](=O)[O-])c2)c2scnc12
InChIInChI=1S/C14H10N2O3S/c1-19-12-6-5-11(14-13(12)15-8-20-14)9-3-2-4-10(7-9)16(17)18/h2-8H,1H3
InChIKeyJFXYLXLZXFXTPX-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.88
Rot. Bonds3

About 4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole

4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole (PubChem CID 141045285) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole
PubChem CID141045285
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole
SMILESCOc1ccc(-c2cccc([N+](=O)[O-])c2)c2scnc12
InChIInChI=1S/C14H10N2O3S/c1-19-12-6-5-11(14-13(12)15-8-20-14)9-3-2-4-10(7-9)16(17)18/h2-8H,1H3
InChIKeyJFXYLXLZXFXTPX-UHFFFAOYSA-N
XLogP3.88
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
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

2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
3-methoxy-2-(3-nitrophenyl)-6-phenylpyridine
CID 11077630
4-[4-methoxy-3-(3-nitrophenyl)phenyl]pyridine
CID 15453442
4-methoxy-3-(3-nitrophenyl)benzoyl chloride
CID 118072392
[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine
CID 61385627
4-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720
3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine
CID 82542490
4-[4-methoxy-3-(3-nitrophenyl)phenyl]benzamide
CID 18476102
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
1-[2-methoxy-5-(3-nitrophenyl)phenyl]-N-methylmethanamine
CID 61385585
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole?
The IUPAC name of 4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole (CID 141045285) is 4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole.
What is the SMILES notation for 4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole?
The canonical SMILES for 4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole is COc1ccc(-c2cccc([N+](=O)[O-])c2)c2scnc12.
What is the InChIKey of 4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole?
The InChIKey is JFXYLXLZXFXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-19-12-6-5-11(14-13(12)15-8-20-14)9-3-2-4-10(7-9)16(17)18/h2-8H,1H3.
What are the key properties of 4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole?
4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole has a molecular weight of 286.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole is sourced from PubChem (CID 141045285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).