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

C28H24FN3O3S — CID 90094620

IUPAC4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(OC)c1O
InChIInChI=1S/C28H24FN3O3S/c1-16-8-19(4-6-22(16)29)27-21(18-5-7-23-26(11-18)36-15-32-23)12-20(14-31-27)30-13-17-9-24(34-2)28(33)25(10-17)35-3/h4-12,14-15,30,33H,13H2,1-3H3
InChIKeyOFIDECFVNPLLPA-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.81
Rot. Bonds7

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

4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol (PubChem CID 90094620) has the molecular formula C28H24FN3O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol
PubChem CID90094620
Molecular FormulaC28H24FN3O3S
Molecular Weight501.58 g/mol
Exact Mass501.15
IUPAC Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(OC)c1O
InChIInChI=1S/C28H24FN3O3S/c1-16-8-19(4-6-22(16)29)27-21(18-5-7-23-26(11-18)36-15-32-23)12-20(14-31-27)30-13-17-9-24(34-2)28(33)25(10-17)35-3/h4-12,14-15,30,33H,13H2,1-3H3
InChIKeyOFIDECFVNPLLPA-UHFFFAOYSA-N
XLogP6.81
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol (CID 90094620) is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol is COc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(OC)c1O.
What is the InChIKey of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol?
The InChIKey is OFIDECFVNPLLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3S/c1-16-8-19(4-6-22(16)29)27-21(18-5-7-23-26(11-18)36-15-32-23)12-20(14-31-27)30-13-17-9-24(34-2)28(33)25(10-17)35-3/h4-12,14-15,30,33H,13H2,1-3H3.
What are the key properties of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol?
4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,6-dimethoxyphenol has a molecular weight of 501.58 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2,6-dimethoxyphenol is sourced from PubChem (CID 90094620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).