4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione

C16H13FN2O2S — CID 25125122

IUPAC4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESCc1cccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C16H13FN2O2S/c1-11-3-2-4-14(9-11)19-15(20)18(16(21)22-19)10-12-5-7-13(17)8-6-12/h2-9H,10H2,1H3
InChIKeyKLGBTQPQPRNKNG-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.56
Rot. Bonds3

About 4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione

4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 25125122) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
PubChem CID25125122
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESCc1cccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C16H13FN2O2S/c1-11-3-2-4-14(9-11)19-15(20)18(16(21)22-19)10-12-5-7-13(17)8-6-12/h2-9H,10H2,1H3
InChIKeyKLGBTQPQPRNKNG-UHFFFAOYSA-N
XLogP2.56
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione (CID 25125122) is 4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione is Cc1cccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is KLGBTQPQPRNKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-11-3-2-4-14(9-11)19-15(20)18(16(21)22-19)10-12-5-7-13(17)8-6-12/h2-9H,10H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 316.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 25125122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).