6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde

C24H23FN2O4S — CID 156654739

IUPAC6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(N4C[C@H](c5ccccc5)SC4=O)coc3c2F)C[C@@H](C)O1
InChIInChI=1S/C24H23FN2O4S/c1-14-9-26(10-15(2)31-14)22-17(12-28)8-18-19(13-30-23(18)21(22)25)27-11-20(32-24(27)29)16-6-4-3-5-7-16/h3-8,12-15,20H,9-11H2,1-2H3/t14-,15-,20-/m1/s1
InChIKeyMWUHOGXQCJOVRO-STXHMFSFSA-N
MW454.52 g/mol
LogP5.41
Rot. Bonds4

About 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde

6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde (PubChem CID 156654739) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde
PubChem CID156654739
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(N4C[C@H](c5ccccc5)SC4=O)coc3c2F)C[C@@H](C)O1
InChIInChI=1S/C24H23FN2O4S/c1-14-9-26(10-15(2)31-14)22-17(12-28)8-18-19(13-30-23(18)21(22)25)27-11-20(32-24(27)29)16-6-4-3-5-7-16/h3-8,12-15,20H,9-11H2,1-2H3/t14-,15-,20-/m1/s1
InChIKeyMWUHOGXQCJOVRO-STXHMFSFSA-N
XLogP5.41
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
CID 146499759
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
CID 87368817
6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91462461
5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
CID 87473443
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde
CID 87369152
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid
CID 91525109
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(1-methylpyrazol-4-yl)methylamino]-1,2-benzoxazole-5-carbaldehyde
CID 87369427
7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde
CID 146539127
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde
CID 87368695
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde
CID 87772207
3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
CID 87368803
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
CID 91334167

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde?
The IUPAC name of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde (CID 156654739) is 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde is C[C@@H]1CN(c2c(C=O)cc3c(N4C[C@H](c5ccccc5)SC4=O)coc3c2F)C[C@@H](C)O1.
What is the InChIKey of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde?
The InChIKey is MWUHOGXQCJOVRO-STXHMFSFSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-14-9-26(10-15(2)31-14)22-17(12-28)8-18-19(13-30-23(18)21(22)25)27-11-20(32-24(27)29)16-6-4-3-5-7-16/h3-8,12-15,20H,9-11H2,1-2H3/t14-,15-,20-/m1/s1.
What are the key properties of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde?
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde has a molecular weight of 454.52 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 156654739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).