4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

C12H5ClF3N3O2S — CID 170555860

IUPAC4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2Cl)c2nc(C(F)(F)F)sc12
InChIInChI=1S/C12H5ClF3N3O2S/c13-5-3-1-2-4-6(5)19-8-7(9(20)18-11(19)21)22-10(17-8)12(14,15)16/h1-4H,(H,18,20,21)
InChIKeyFQDPYPUZUMVLBY-UHFFFAOYSA-N
MW347.71 g/mol
LogP2.81
Rot. Bonds1

About 4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 170555860) has the molecular formula C12H5ClF3N3O2S and a molecular weight of 347.71 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID170555860
Molecular FormulaC12H5ClF3N3O2S
Molecular Weight347.71 g/mol
Exact Mass346.97
IUPAC Name4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2Cl)c2nc(C(F)(F)F)sc12
InChIInChI=1S/C12H5ClF3N3O2S/c13-5-3-1-2-4-6(5)19-8-7(9(20)18-11(19)21)22-10(17-8)12(14,15)16/h1-4H,(H,18,20,21)
InChIKeyFQDPYPUZUMVLBY-UHFFFAOYSA-N
XLogP2.81
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.71
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione (CID 170555860) is 4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c(=O)n(-c2ccccc2Cl)c2nc(C(F)(F)F)sc12.
What is the InChIKey of 4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is FQDPYPUZUMVLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF3N3O2S/c13-5-3-1-2-4-6(5)19-8-7(9(20)18-11(19)21)22-10(17-8)12(14,15)16/h1-4H,(H,18,20,21).
What are the key properties of 4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 347.71 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 170555860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).