2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde

C22H20FN3O2S — CID 118448010

IUPAC2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde
SMILESCNc1cc(-c2ccc3c(c2)SCN3)c(-c2ccc(F)c(C)c2)nc1OCC=O
InChIInChI=1S/C22H20FN3O2S/c1-13-9-15(3-5-17(13)23)21-16(11-19(24-2)22(26-21)28-8-7-27)14-4-6-18-20(10-14)29-12-25-18/h3-7,9-11,24-25H,8,12H2,1-2H3
InChIKeyUETABWHWQGFLJD-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.96
Rot. Bonds6

About 2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde

2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde (PubChem CID 118448010) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde
PubChem CID118448010
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde
SMILESCNc1cc(-c2ccc3c(c2)SCN3)c(-c2ccc(F)c(C)c2)nc1OCC=O
InChIInChI=1S/C22H20FN3O2S/c1-13-9-15(3-5-17(13)23)21-16(11-19(24-2)22(26-21)28-8-7-27)14-4-6-18-20(10-14)29-12-25-18/h3-7,9-11,24-25H,8,12H2,1-2H3
InChIKeyUETABWHWQGFLJD-UHFFFAOYSA-N
XLogP4.96
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde?
The IUPAC name of 2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde (CID 118448010) is 2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde is CNc1cc(-c2ccc3c(c2)SCN3)c(-c2ccc(F)c(C)c2)nc1OCC=O.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde?
The InChIKey is UETABWHWQGFLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-13-9-15(3-5-17(13)23)21-16(11-19(24-2)22(26-21)28-8-7-27)14-4-6-18-20(10-14)29-12-25-18/h3-7,9-11,24-25H,8,12H2,1-2H3.
What are the key properties of 2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde?
2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde has a molecular weight of 409.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-(methylamino)-2-pyridinyl]oxy]acetaldehyde is sourced from PubChem (CID 118448010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).