5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

C17H17FN2O4S — CID 174554478

IUPAC5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESCc1ccc(Cc2ccc(N3CC(C=O)NS3(=O)=O)c(O)c2)cc1F
InChIInChI=1S/C17H17FN2O4S/c1-11-2-3-12(7-15(11)18)6-13-4-5-16(17(22)8-13)20-9-14(10-21)19-25(20,23)24/h2-5,7-8,10,14,19,22H,6,9H2,1H3
InChIKeyPLNHMTVLCBEORA-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.65
Rot. Bonds4

About 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 174554478) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID174554478
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESCc1ccc(Cc2ccc(N3CC(C=O)NS3(=O)=O)c(O)c2)cc1F
InChIInChI=1S/C17H17FN2O4S/c1-11-2-3-12(7-15(11)18)6-13-4-5-16(17(22)8-13)20-9-14(10-21)19-25(20,23)24/h2-5,7-8,10,14,19,22H,6,9H2,1H3
InChIKeyPLNHMTVLCBEORA-UHFFFAOYSA-N
XLogP1.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde with MolForge

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Related Compounds

1,2,5-Thiadiazolidin-3-one, 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-, 1,1-dioxide
CID 24856341
5-[4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119843
5-[4-[[(4,4-Dimethylcyclohexyl)-methylamino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119867
5-[4-[[(4,4-Dimethylcyclohexyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119921
5-[4-[(Cyclohexylamino)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169120016
US20250257059, Example 13
CID 169241965
US20250257059, Example 60
CID 169241968
US20250257059, Example 19
CID 169241976
US20250257059, Example 68
CID 169241978
US20250257059, Example 31
CID 169241994
US20250257059, Example 24
CID 169242000
US20250257059, Example 35
CID 169242030

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 174554478) is 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is Cc1ccc(Cc2ccc(N3CC(C=O)NS3(=O)=O)c(O)c2)cc1F.
What is the InChIKey of 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is PLNHMTVLCBEORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-11-2-3-12(7-15(11)18)6-13-4-5-16(17(22)8-13)20-9-14(10-21)19-25(20,23)24/h2-5,7-8,10,14,19,22H,6,9H2,1H3.
What are the key properties of 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 364.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 174554478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).