5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H18FN3O3S — CID 170278339

IUPAC5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1ccc(C)c(NCc2ccc(N3CC(=O)NS3(=O)=O)c(F)c2)c1
InChIInChI=1S/C17H18FN3O3S/c1-11-3-4-12(2)15(7-11)19-9-13-5-6-16(14(18)8-13)21-10-17(22)20-25(21,23)24/h3-8,19H,9-10H2,1-2H3,(H,20,22)
InChIKeyJHZCFQQLDYWJGK-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.24
Rot. Bonds4

About 5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170278339) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170278339
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1ccc(C)c(NCc2ccc(N3CC(=O)NS3(=O)=O)c(F)c2)c1
InChIInChI=1S/C17H18FN3O3S/c1-11-3-4-12(2)15(7-11)19-9-13-5-6-16(14(18)8-13)21-10-17(22)20-25(21,23)24/h3-8,19H,9-10H2,1-2H3,(H,20,22)
InChIKeyJHZCFQQLDYWJGK-UHFFFAOYSA-N
XLogP2.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170278339) is 5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1ccc(C)c(NCc2ccc(N3CC(=O)NS3(=O)=O)c(F)c2)c1.
What is the InChIKey of 5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JHZCFQQLDYWJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-11-3-4-12(2)15(7-11)19-9-13-5-6-16(14(18)8-13)21-10-17(22)20-25(21,23)24/h3-8,19H,9-10H2,1-2H3,(H,20,22).
What are the key properties of 5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 363.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170278339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).