6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole

C25H20FN3S — CID 90096323

IUPAC6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole
SMILESCc1cc(C2=C(c3ccc4ncsc4c3)C=CCN2Cc2cccnc2)ccc1F
InChIInChI=1S/C25H20FN3S/c1-17-12-20(6-8-22(17)26)25-21(19-7-9-23-24(13-19)30-16-28-23)5-3-11-29(25)15-18-4-2-10-27-14-18/h2-10,12-14,16H,11,15H2,1H3
InChIKeyLGIDJGORCOTPNN-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.08
Rot. Bonds4

About 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole

6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole (PubChem CID 90096323) has the molecular formula C25H20FN3S and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole
PubChem CID90096323
Molecular FormulaC25H20FN3S
Molecular Weight413.52 g/mol
Exact Mass413.14
IUPAC Name6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole
SMILESCc1cc(C2=C(c3ccc4ncsc4c3)C=CCN2Cc2cccnc2)ccc1F
InChIInChI=1S/C25H20FN3S/c1-17-12-20(6-8-22(17)26)25-21(19-7-9-23-24(13-19)30-16-28-23)5-3-11-29(25)15-18-4-2-10-27-14-18/h2-10,12-14,16H,11,15H2,1H3
InChIKeyLGIDJGORCOTPNN-UHFFFAOYSA-N
XLogP6.08
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole with MolForge

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Related Compounds

Thioflavin T
CID 16953
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
Styryl 7
CID 1549069
2-(4-(Dimethylamino)phenyl)-3,6-dimethyl-1,3-benzothiazol-3-ium
CID 16954
4-(6-fluoro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 46207983
4-(Benzo[d]thiazol-2-yl)-1-benzylpyridin-1-ium bromide
CID 44660009
2-(3-Pyridyl)benzothiazole
CID 235922
Dercitin
CID 130774
Benzothiazolium, 3-[(4-fluorophenyl)methyl]-, bromide
CID 2842524
(E)-2-(4-(Dimethylamino)styryl)-3-ethylbenzo[d]thiazol-3-ium
CID 6183972
4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 9870827
2-Ethyl-5-(2-fluoro-4-pyridyl)-4-(3-methylphenyl)-1,3-thiazole
CID 9900885

Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole?
The IUPAC name of 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole (CID 90096323) is 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole is Cc1cc(C2=C(c3ccc4ncsc4c3)C=CCN2Cc2cccnc2)ccc1F.
What is the InChIKey of 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole?
The InChIKey is LGIDJGORCOTPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3S/c1-17-12-20(6-8-22(17)26)25-21(19-7-9-23-24(13-19)30-16-28-23)5-3-11-29(25)15-18-4-2-10-27-14-18/h2-10,12-14,16H,11,15H2,1H3.
What are the key properties of 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole?
6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole has a molecular weight of 413.52 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 90096323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).