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

C28H24FN3O3S — CID 90095004

IUPAC5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol
SMILESCOc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(O)c1OC
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(33)28(35-3)25(10-17)34-2/h4-12,14-15,30,33H,13H2,1-3H3
InChIKeyXNIVJEDUJDGYGM-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.81
Rot. Bonds7

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

5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol (PubChem CID 90095004) has the molecular formula C28H24FN3O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is 5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol.

Molecular Properties

Compound Name5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol
PubChem CID90095004
Molecular FormulaC28H24FN3O3S
Molecular Weight501.58 g/mol
Exact Mass501.15
IUPAC Name5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol
SMILESCOc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(O)c1OC
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(33)28(35-3)25(10-17)34-2/h4-12,14-15,30,33H,13H2,1-3H3
InChIKeyXNIVJEDUJDGYGM-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 5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol?
The IUPAC name of 5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol (CID 90095004) is 5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol.
What is the SMILES notation for 5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol?
The canonical SMILES for 5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol is COc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc(O)c1OC.
What is the InChIKey of 5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol?
The InChIKey is XNIVJEDUJDGYGM-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(33)28(35-3)25(10-17)34-2/h4-12,14-15,30,33H,13H2,1-3H3.
What are the key properties of 5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol?
5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-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 5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2,3-dimethoxyphenol is sourced from PubChem (CID 90095004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).