5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid

C27H19FN2O3S — CID 69163291

IUPAC5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OCc2ccc(-c3cccc(Cc4nc5cccc(F)c5s4)c3)cc2)c1
InChIInChI=1S/C27H19FN2O3S/c28-23-5-2-6-24-26(23)34-25(30-24)12-18-3-1-4-20(11-18)19-9-7-17(8-10-19)16-33-22-13-21(27(31)32)14-29-15-22/h1-11,13-15H,12,16H2,(H,31,32)
InChIKeyMTXQRHZXNQCYKZ-UHFFFAOYSA-N
MW470.53 g/mol
LogP6.37
Rot. Bonds7

About 5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid

5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid (PubChem CID 69163291) has the molecular formula C27H19FN2O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
PubChem CID69163291
Molecular FormulaC27H19FN2O3S
Molecular Weight470.53 g/mol
Exact Mass470.11
IUPAC Name5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OCc2ccc(-c3cccc(Cc4nc5cccc(F)c5s4)c3)cc2)c1
InChIInChI=1S/C27H19FN2O3S/c28-23-5-2-6-24-26(23)34-25(30-24)12-18-3-1-4-20(11-18)19-9-7-17(8-10-19)16-33-22-13-21(27(31)32)14-29-15-22/h1-11,13-15H,12,16H2,(H,31,32)
InChIKeyMTXQRHZXNQCYKZ-UHFFFAOYSA-N
XLogP6.37
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid (CID 69163291) is 5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid is O=C(O)c1cncc(OCc2ccc(-c3cccc(Cc4nc5cccc(F)c5s4)c3)cc2)c1.
What is the InChIKey of 5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is MTXQRHZXNQCYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O3S/c28-23-5-2-6-24-26(23)34-25(30-24)12-18-3-1-4-20(11-18)19-9-7-17(8-10-19)16-33-22-13-21(27(31)32)14-29-15-22/h1-11,13-15H,12,16H2,(H,31,32).
What are the key properties of 5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?
5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 69163291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).