3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C12H3Cl2F4N3O2S — CID 10938211

IUPAC3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1c(F)cc(Cl)c2nc(Cl)sc12
InChIInChI=1S/C12H3Cl2F4N3O2S/c13-3-1-4(15)8(9-7(3)20-10(14)24-9)21-6(22)2-5(12(16,17)18)19-11(21)23/h1-2H,(H,19,23)
InChIKeyJAXPTMISURFFEW-UHFFFAOYSA-N
MW400.14 g/mol
LogP3.60
Rot. Bonds1

About 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 10938211) has the molecular formula C12H3Cl2F4N3O2S and a molecular weight of 400.14 g/mol. Its IUPAC name is 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID10938211
Molecular FormulaC12H3Cl2F4N3O2S
Molecular Weight400.14 g/mol
Exact Mass398.93
IUPAC Name3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1c(F)cc(Cl)c2nc(Cl)sc12
InChIInChI=1S/C12H3Cl2F4N3O2S/c13-3-1-4(15)8(9-7(3)20-10(14)24-9)21-6(22)2-5(12(16,17)18)19-11(21)23/h1-2H,(H,19,23)
InChIKeyJAXPTMISURFFEW-UHFFFAOYSA-N
XLogP3.60
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.14
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-Dichloro-6-fluoro-7-isocyanato-benzothiazole
CID 11108157
3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 11112895
3-(4-Chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 11123201
3-[4-Chloro-6-fluoro-2-propoxybenzothiazol-7-yl]-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 15346179
3-[4-Chloro-6-fluoro-2-propoxybenzothiazol-7-yl]-1-methyl-6-trifluoromethyl-2,4(1H, 3H)-pyrimidinedione
CID 15346180
3-(4-Chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15346181
3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 15346184
3-(2-chloro-6-fluorobenzothiazol-7-yl)-1-methyl-6-trifluoromethyl-2,4-(1H,3H)-pyrimidinedione
CID 18916380
3-(2,4-Dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18916390
1-Methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18916396
3-(4-Chloro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18916399
3-(4-Chloro-6-fluoro-2-methyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18916401

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 10938211) is 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1c(F)cc(Cl)c2nc(Cl)sc12.
What is the InChIKey of 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is JAXPTMISURFFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl2F4N3O2S/c13-3-1-4(15)8(9-7(3)20-10(14)24-9)21-6(22)2-5(12(16,17)18)19-11(21)23/h1-2H,(H,19,23).
What are the key properties of 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 400.14 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10938211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).