2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde

C16H17F2N3O4S2 — CID 87763715

IUPAC2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde
SMILESCC1CN(c2c(C=O)cc(-c3nnc(S(C)(=O)=O)s3)c(F)c2F)CC(C)O1
InChIInChI=1S/C16H17F2N3O4S2/c1-8-5-21(6-9(2)25-8)14-10(7-22)4-11(12(17)13(14)18)15-19-20-16(26-15)27(3,23)24/h4,7-9H,5-6H2,1-3H3
InChIKeyYTDYLOQDJFJQID-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.31
Rot. Bonds4

About 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde

2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde (PubChem CID 87763715) has the molecular formula C16H17F2N3O4S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde
PubChem CID87763715
Molecular FormulaC16H17F2N3O4S2
Molecular Weight417.46 g/mol
Exact Mass417.06
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde
SMILESCC1CN(c2c(C=O)cc(-c3nnc(S(C)(=O)=O)s3)c(F)c2F)CC(C)O1
InChIInChI=1S/C16H17F2N3O4S2/c1-8-5-21(6-9(2)25-8)14-10(7-22)4-11(12(17)13(14)18)15-19-20-16(26-15)27(3,23)24/h4,7-9H,5-6H2,1-3H3
InChIKeyYTDYLOQDJFJQID-UHFFFAOYSA-N
XLogP2.31
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde (CID 87763715) is 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde is CC1CN(c2c(C=O)cc(-c3nnc(S(C)(=O)=O)s3)c(F)c2F)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
The InChIKey is YTDYLOQDJFJQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S2/c1-8-5-21(6-9(2)25-8)14-10(7-22)4-11(12(17)13(14)18)15-19-20-16(26-15)27(3,23)24/h4,7-9H,5-6H2,1-3H3.
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde has a molecular weight of 417.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzaldehyde is sourced from PubChem (CID 87763715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).