4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol

C28H24FN3OS — CID 123917650

About 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol

4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol (PubChem CID 123917650) has the molecular formula C28H24FN3OS and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol.

Molecular Properties

• Compound Name: 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol
• PubChem CID: 123917650
• Molecular Formula: C28H24FN3OS
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.16
• IUPAC Name: 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol
• SMILES: CCc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O
• InChI: InChI=1S/C28H24FN3OS/c1-3-19-11-18(4-9-26(19)33)14-30-22-13-23(20-6-8-25-27(12-20)34-16-32-25)28(31-15-22)21-5-7-24(29)17(2)10-21/h4-13,15-16,30,33H,3,14H2,1-2H3
• InChIKey: CIZPGZWSCXFCBR-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol?

The IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol (CID 123917650) is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol.

What is the SMILES notation for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol?

The canonical SMILES for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol is CCc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O.

What is the InChIKey of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol?

The InChIKey is CIZPGZWSCXFCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3OS/c1-3-19-11-18(4-9-26(19)33)14-30-22-13-23(20-6-8-25-27(12-20)34-16-32-25)28(31-15-22)21-5-7-24(29)17(2)10-21/h4-13,15-16,30,33H,3,14H2,1-2H3.

What are the key properties of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol?

4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol has a molecular weight of 469.59 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol is sourced from PubChem (CID 123917650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).