3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C12H5ClF3N3O2S — CID 15906560

IUPAC3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc2snc(Cl)c2c1
InChIInChI=1S/C12H5ClF3N3O2S/c13-10-6-3-5(1-2-7(6)22-18-10)19-9(20)4-8(12(14,15)16)17-11(19)21/h1-4H,(H,17,21)
InChIKeyJXVSSXOHWSKCLN-UHFFFAOYSA-N
MW347.71 g/mol
LogP2.81
Rot. Bonds1

About 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 15906560) has the molecular formula C12H5ClF3N3O2S and a molecular weight of 347.71 g/mol. Its IUPAC name is 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID15906560
Molecular FormulaC12H5ClF3N3O2S
Molecular Weight347.71 g/mol
Exact Mass346.97
IUPAC Name3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc2snc(Cl)c2c1
InChIInChI=1S/C12H5ClF3N3O2S/c13-10-6-3-5(1-2-7(6)22-18-10)19-9(20)4-8(12(14,15)16)17-11(19)21/h1-4H,(H,17,21)
InChIKeyJXVSSXOHWSKCLN-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

Analyze 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 15906560) is 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc2snc(Cl)c2c1.
What is the InChIKey of 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is JXVSSXOHWSKCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF3N3O2S/c13-10-6-3-5(1-2-7(6)22-18-10)19-9(20)4-8(12(14,15)16)17-11(19)21/h1-4H,(H,17,21).
What are the key properties of 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-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 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 15906560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).