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

C13H5Cl2F4N3O2S — CID 18916390

IUPAC3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3nc(Cl)sc23)c1=O
InChIInChI=1S/C13H5Cl2F4N3O2S/c1-21-6(13(17,18)19)3-7(23)22(12(21)24)9-5(16)2-4(14)8-10(9)25-11(15)20-8/h2-3H,1H3
InChIKeyKHNRKIQOUMKALC-UHFFFAOYSA-N
MW414.17 g/mol
LogP3.61
Rot. Bonds1

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

3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18916390) has the molecular formula C13H5Cl2F4N3O2S and a molecular weight of 414.17 g/mol. Its IUPAC name is 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18916390
Molecular FormulaC13H5Cl2F4N3O2S
Molecular Weight414.17 g/mol
Exact Mass412.94
IUPAC Name3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3nc(Cl)sc23)c1=O
InChIInChI=1S/C13H5Cl2F4N3O2S/c1-21-6(13(17,18)19)3-7(23)22(12(21)24)9-5(16)2-4(14)8-10(9)25-11(15)20-8/h2-3H,1H3
InChIKeyKHNRKIQOUMKALC-UHFFFAOYSA-N
XLogP3.61
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.17
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18916390) is 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3nc(Cl)sc23)c1=O.
What is the InChIKey of 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is KHNRKIQOUMKALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F4N3O2S/c1-21-6(13(17,18)19)3-7(23)22(12(21)24)9-5(16)2-4(14)8-10(9)25-11(15)20-8/h2-3H,1H3.
What are the key properties of 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 414.17 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18916390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).