2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium

C21H15FNOS+ — CID 153464718

IUPAC2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1sc2ccccc2[n+]1C
InChIInChI=1S/C21H15FNOS/c1-12-7-9-15-14-10-8-13(22)11-17(14)24-20(15)19(12)21-23(2)16-5-3-4-6-18(16)25-21/h3-11H,1-2H3/q+1
InChIKeyPVFGDWWCWQPPFG-UHFFFAOYSA-N
MW348.42 g/mol
LogP5.74
Rot. Bonds1

About 2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium

2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 153464718) has the molecular formula C21H15FNOS+ and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium
PubChem CID153464718
Molecular FormulaC21H15FNOS+
Molecular Weight348.42 g/mol
Exact Mass348.09
IUPAC Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1sc2ccccc2[n+]1C
InChIInChI=1S/C21H15FNOS/c1-12-7-9-15-14-10-8-13(22)11-17(14)24-20(15)19(12)21-23(2)16-5-3-4-6-18(16)25-21/h3-11H,1-2H3/q+1
InChIKeyPVFGDWWCWQPPFG-UHFFFAOYSA-N
XLogP5.74
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium (CID 153464718) is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1sc2ccccc2[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is PVFGDWWCWQPPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FNOS/c1-12-7-9-15-14-10-8-13(22)11-17(14)24-20(15)19(12)21-23(2)16-5-3-4-6-18(16)25-21/h3-11H,1-2H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium?
2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 348.42 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 153464718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).