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

C17H17FN2O4S — CID 174569167

IUPAC5-[4-[(2-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)c(F)c1
InChIInChI=1S/C17H17FN2O4S/c1-11-2-4-13(15(18)6-11)7-12-3-5-16(17(22)8-12)20-9-14(10-21)19-25(20,23)24/h2-6,8,10,14,19,22H,7,9H2,1H3
InChIKeyDUXSMANXZJXNKD-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.65
Rot. Bonds4

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

5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 174569167) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID174569167
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name5-[4-[(2-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)c(F)c1
InChIInChI=1S/C17H17FN2O4S/c1-11-2-4-13(15(18)6-11)7-12-3-5-16(17(22)8-12)20-9-14(10-21)19-25(20,23)24/h2-6,8,10,14,19,22H,7,9H2,1H3
InChIKeyDUXSMANXZJXNKD-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 174569167) is 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 5-[4-[(2-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)c(F)c1.
What is the InChIKey of 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is DUXSMANXZJXNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-11-2-4-13(15(18)6-11)7-12-3-5-16(17(22)8-12)20-9-14(10-21)19-25(20,23)24/h2-6,8,10,14,19,22H,7,9H2,1H3.
What are the key properties of 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
5-[4-[(2-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-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 174569167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).