3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol

C25H17FN2OS — CID 90094594

IUPAC3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol
SMILESCc1cc(-c2ncc(-c3cccc(O)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C25H17FN2OS/c1-15-9-18(5-7-22(15)26)25-21(17-6-8-23-24(12-17)30-14-28-23)11-19(13-27-25)16-3-2-4-20(29)10-16/h2-14,29H,1H3
InChIKeyOUXYTHLLTGJKJF-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.85
Rot. Bonds3

About 3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol

3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol (PubChem CID 90094594) has the molecular formula C25H17FN2OS and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol
PubChem CID90094594
Molecular FormulaC25H17FN2OS
Molecular Weight412.49 g/mol
Exact Mass412.10
IUPAC Name3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol
SMILESCc1cc(-c2ncc(-c3cccc(O)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C25H17FN2OS/c1-15-9-18(5-7-22(15)26)25-21(17-6-8-23-24(12-17)30-14-28-23)11-19(13-27-25)16-3-2-4-20(29)10-16/h2-14,29H,1H3
InChIKeyOUXYTHLLTGJKJF-UHFFFAOYSA-N
XLogP6.85
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 320585
CID 320585
CID 155521759
CID 155521759
CID 44253315
CID 44253315
CID 4245763
CID 4245763
CID 57695113
CID 57695113
CID 59282925
CID 59282925
CID 59282946
CID 59282946
CID 68990420
CID 68990420
CID 90094396
CID 90094396
CID 90094633
CID 90094633
CID 90094694
CID 90094694
CID 90094799
CID 90094799

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol?
The IUPAC name of 3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol (CID 90094594) is 3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol.
What is the SMILES notation for 3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol?
The canonical SMILES for 3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol is Cc1cc(-c2ncc(-c3cccc(O)c3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol?
The InChIKey is OUXYTHLLTGJKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2OS/c1-15-9-18(5-7-22(15)26)25-21(17-6-8-23-24(12-17)30-14-28-23)11-19(13-27-25)16-3-2-4-20(29)10-16/h2-14,29H,1H3.
What are the key properties of 3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol?
3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol has a molecular weight of 412.49 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol is sourced from PubChem (CID 90094594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).