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

C26H20FN3OS — CID 90094855

IUPAC3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol
SMILESCc1cc(-c2ncc(NCc3cccc(O)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H20FN3OS/c1-16-9-19(5-7-23(16)27)26-22(18-6-8-24-25(11-18)32-15-30-24)12-20(14-29-26)28-13-17-3-2-4-21(31)10-17/h2-12,14-15,28,31H,13H2,1H3
InChIKeyXWYJLAVQZWDRBM-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.79
Rot. Bonds5

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

3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol (PubChem CID 90094855) has the molecular formula C26H20FN3OS and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol
PubChem CID90094855
Molecular FormulaC26H20FN3OS
Molecular Weight441.53 g/mol
Exact Mass441.13
IUPAC Name3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol
SMILESCc1cc(-c2ncc(NCc3cccc(O)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H20FN3OS/c1-16-9-19(5-7-23(16)27)26-22(18-6-8-24-25(11-18)32-15-30-24)12-20(14-29-26)28-13-17-3-2-4-21(31)10-17/h2-12,14-15,28,31H,13H2,1H3
InChIKeyXWYJLAVQZWDRBM-UHFFFAOYSA-N
XLogP6.79
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol?
The IUPAC name of 3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol (CID 90094855) is 3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol?
The canonical SMILES for 3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol is Cc1cc(-c2ncc(NCc3cccc(O)c3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol?
The InChIKey is XWYJLAVQZWDRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3OS/c1-16-9-19(5-7-23(16)27)26-22(18-6-8-24-25(11-18)32-15-30-24)12-20(14-29-26)28-13-17-3-2-4-21(31)10-17/h2-12,14-15,28,31H,13H2,1H3.
What are the key properties of 3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol?
3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol has a molecular weight of 441.53 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]amino]methyl]phenol is sourced from PubChem (CID 90094855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).