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

C14H8ClF4N3O2S2 — CID 15346181

IUPAC3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCSc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2s1
InChIInChI=1S/C14H8ClF4N3O2S2/c1-21-7(14(17,18)19)4-8(23)22(13(21)24)10-6(16)3-5(15)9-11(10)26-12(20-9)25-2/h3-4H,1-2H3
InChIKeyBFZAORFIOBHUSK-UHFFFAOYSA-N
MW425.82 g/mol
LogP3.68
Rot. Bonds2

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

3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15346181) has the molecular formula C14H8ClF4N3O2S2 and a molecular weight of 425.82 g/mol. Its IUPAC name is 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15346181
Molecular FormulaC14H8ClF4N3O2S2
Molecular Weight425.82 g/mol
Exact Mass424.97
IUPAC Name3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCSc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2s1
InChIInChI=1S/C14H8ClF4N3O2S2/c1-21-7(14(17,18)19)4-8(23)22(13(21)24)10-6(16)3-5(15)9-11(10)26-12(20-9)25-2/h3-4H,1-2H3
InChIKeyBFZAORFIOBHUSK-UHFFFAOYSA-N
XLogP3.68
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15346181) is 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CSc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2s1.
What is the InChIKey of 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is BFZAORFIOBHUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF4N3O2S2/c1-21-7(14(17,18)19)4-8(23)22(13(21)24)10-6(16)3-5(15)9-11(10)26-12(20-9)25-2/h3-4H,1-2H3.
What are the key properties of 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 425.82 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15346181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).