5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

C16H15FN2O4S — CID 174554330

IUPAC5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CN(c2c(O)cc(Cc3ccccc3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H15FN2O4S/c17-14-7-12(6-11-4-2-1-3-5-11)8-15(21)16(14)19-9-13(10-20)18-24(19,22)23/h1-5,7-8,10,13,18,21H,6,9H2
InChIKeyNMPZCUGRFCXOHG-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.34
Rot. Bonds4

About 5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 174554330) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is 5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID174554330
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CN(c2c(O)cc(Cc3ccccc3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H15FN2O4S/c17-14-7-12(6-11-4-2-1-3-5-11)8-15(21)16(14)19-9-13(10-20)18-24(19,22)23/h1-5,7-8,10,13,18,21H,6,9H2
InChIKeyNMPZCUGRFCXOHG-UHFFFAOYSA-N
XLogP1.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 174554330) is 5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is O=CC1CN(c2c(O)cc(Cc3ccccc3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is NMPZCUGRFCXOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c17-14-7-12(6-11-4-2-1-3-5-11)8-15(21)16(14)19-9-13(10-20)18-24(19,22)23/h1-5,7-8,10,13,18,21H,6,9H2.
What are the key properties of 5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 350.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 174554330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).