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

C13H6ClF4N3O2S2 — CID 15346184

IUPAC3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCSc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c2s1
InChIInChI=1S/C13H6ClF4N3O2S2/c1-24-12-20-8-4(14)2-5(15)9(10(8)25-12)21-7(22)3-6(13(16,17)18)19-11(21)23/h2-3H,1H3,(H,19,23)
InChIKeyWDXAKFNKWIROMQ-UHFFFAOYSA-N
MW411.79 g/mol
LogP3.67
Rot. Bonds2

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

3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 15346184) has the molecular formula C13H6ClF4N3O2S2 and a molecular weight of 411.79 g/mol. Its IUPAC name is 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID15346184
Molecular FormulaC13H6ClF4N3O2S2
Molecular Weight411.79 g/mol
Exact Mass410.95
IUPAC Name3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCSc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c2s1
InChIInChI=1S/C13H6ClF4N3O2S2/c1-24-12-20-8-4(14)2-5(15)9(10(8)25-12)21-7(22)3-6(13(16,17)18)19-11(21)23/h2-3H,1H3,(H,19,23)
InChIKeyWDXAKFNKWIROMQ-UHFFFAOYSA-N
XLogP3.67
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 15346184) is 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is CSc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c2s1.
What is the InChIKey of 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is WDXAKFNKWIROMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF4N3O2S2/c1-24-12-20-8-4(14)2-5(15)9(10(8)25-12)21-7(22)3-6(13(16,17)18)19-11(21)23/h2-3H,1H3,(H,19,23).
What are the key properties of 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 411.79 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 15346184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).