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

C21H18FN3O2S — CID 118448118

IUPAC2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde
SMILESCc1cc(-c2nc(OCC=O)c(N)cc2-c2ccc3c(c2)SCN3)ccc1F
InChIInChI=1S/C21H18FN3O2S/c1-12-8-14(2-4-16(12)22)20-15(10-17(23)21(25-20)27-7-6-26)13-3-5-18-19(9-13)28-11-24-18/h2-6,8-10,24H,7,11,23H2,1H3
InChIKeySUYABABPSUCLSJ-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.50
Rot. Bonds5

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

2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde (PubChem CID 118448118) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde.

Molecular Properties

Compound Name2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde
PubChem CID118448118
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde
SMILESCc1cc(-c2nc(OCC=O)c(N)cc2-c2ccc3c(c2)SCN3)ccc1F
InChIInChI=1S/C21H18FN3O2S/c1-12-8-14(2-4-16(12)22)20-15(10-17(23)21(25-20)27-7-6-26)13-3-5-18-19(9-13)28-11-24-18/h2-6,8-10,24H,7,11,23H2,1H3
InChIKeySUYABABPSUCLSJ-UHFFFAOYSA-N
XLogP4.50
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.50
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-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde?
The IUPAC name of 2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde (CID 118448118) is 2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde.
What is the SMILES notation for 2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde?
The canonical SMILES for 2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde is Cc1cc(-c2nc(OCC=O)c(N)cc2-c2ccc3c(c2)SCN3)ccc1F.
What is the InChIKey of 2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde?
The InChIKey is SUYABABPSUCLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-12-8-14(2-4-16(12)22)20-15(10-17(23)21(25-20)27-7-6-26)13-3-5-18-19(9-13)28-11-24-18/h2-6,8-10,24H,7,11,23H2,1H3.
What are the key properties of 2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde?
2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde has a molecular weight of 395.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-5-(2,3-dihydro-1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]oxy]acetaldehyde is sourced from PubChem (CID 118448118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).