3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C15H12ClF4N3O4S — CID 70202534

IUPAC3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(N3CCCS3(=O)=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C15H12ClF4N3O4S/c1-21-12(15(18,19)20)7-13(24)23(14(21)25)11-6-10(8(16)5-9(11)17)22-3-2-4-28(22,26)27/h5-7H,2-4H2,1H3
InChIKeyLPYOKIVTEHXWNF-UHFFFAOYSA-N
MW441.79 g/mol
LogP1.89
Rot. Bonds2

About 3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 70202534) has the molecular formula C15H12ClF4N3O4S and a molecular weight of 441.79 g/mol. Its IUPAC name is 3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID70202534
Molecular FormulaC15H12ClF4N3O4S
Molecular Weight441.79 g/mol
Exact Mass441.02
IUPAC Name3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(N3CCCS3(=O)=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C15H12ClF4N3O4S/c1-21-12(15(18,19)20)7-13(24)23(14(21)25)11-6-10(8(16)5-9(11)17)22-3-2-4-28(22,26)27/h5-7H,2-4H2,1H3
InChIKeyLPYOKIVTEHXWNF-UHFFFAOYSA-N
XLogP1.89
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.79
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 70202534) is 3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(N3CCCS3(=O)=O)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is LPYOKIVTEHXWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N3O4S/c1-21-12(15(18,19)20)7-13(24)23(14(21)25)11-6-10(8(16)5-9(11)17)22-3-2-4-28(22,26)27/h5-7H,2-4H2,1H3.
What are the key properties of 3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 441.79 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 70202534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).