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

C27H22FN3O2S — CID 90094396

IUPAC4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O
InChIInChI=1S/C27H22FN3O2S/c1-16-9-19(4-6-22(16)28)27-21(18-5-7-23-26(11-18)34-15-31-23)12-20(14-30-27)29-13-17-3-8-24(32)25(10-17)33-2/h3-12,14-15,29,32H,13H2,1-2H3
InChIKeyYPFHDRRNSHAJOQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.80
Rot. Bonds6

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

4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol (PubChem CID 90094396) has the molecular formula C27H22FN3O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol
PubChem CID90094396
Molecular FormulaC27H22FN3O2S
Molecular Weight471.56 g/mol
Exact Mass471.14
IUPAC Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O
InChIInChI=1S/C27H22FN3O2S/c1-16-9-19(4-6-22(16)28)27-21(18-5-7-23-26(11-18)34-15-31-23)12-20(14-30-27)29-13-17-3-8-24(32)25(10-17)33-2/h3-12,14-15,29,32H,13H2,1-2H3
InChIKeyYPFHDRRNSHAJOQ-UHFFFAOYSA-N
XLogP6.80
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methoxyphenol?
The IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol (CID 90094396) is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol is COc1cc(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-methoxyphenol?
The InChIKey is YPFHDRRNSHAJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2S/c1-16-9-19(4-6-22(16)28)27-21(18-5-7-23-26(11-18)34-15-31-23)12-20(14-30-27)29-13-17-3-8-24(32)25(10-17)33-2/h3-12,14-15,29,32H,13H2,1-2H3.
What are the key properties of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol?
4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenol has a molecular weight of 471.56 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxyphenol is sourced from PubChem (CID 90094396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).