5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole

C14H9FN2O3S — CID 70124450

IUPAC5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(OCc2nc3cc(F)ccc3s2)cc1
InChIInChI=1S/C14H9FN2O3S/c15-9-1-6-13-12(7-9)16-14(21-13)8-20-11-4-2-10(3-5-11)17(18)19/h1-7H,8H2
InChIKeyTWIOTEGMBWULFL-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.92
Rot. Bonds4

About 5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole

5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole (PubChem CID 70124450) has the molecular formula C14H9FN2O3S and a molecular weight of 304.30 g/mol. Its IUPAC name is 5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole
PubChem CID70124450
Molecular FormulaC14H9FN2O3S
Molecular Weight304.30 g/mol
Exact Mass304.03
IUPAC Name5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(OCc2nc3cc(F)ccc3s2)cc1
InChIInChI=1S/C14H9FN2O3S/c15-9-1-6-13-12(7-9)16-14(21-13)8-20-11-4-2-10(3-5-11)17(18)19/h1-7H,8H2
InChIKeyTWIOTEGMBWULFL-UHFFFAOYSA-N
XLogP3.92
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole?
The IUPAC name of 5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole (CID 70124450) is 5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(OCc2nc3cc(F)ccc3s2)cc1.
What is the InChIKey of 5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole?
The InChIKey is TWIOTEGMBWULFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3S/c15-9-1-6-13-12(7-9)16-14(21-13)8-20-11-4-2-10(3-5-11)17(18)19/h1-7H,8H2.
What are the key properties of 5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole?
5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole has a molecular weight of 304.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-nitrophenoxy)methyl]-1,3-benzothiazole is sourced from PubChem (CID 70124450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).