3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H13F4N3O3S — CID 67849057

IUPAC3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)sc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C16H13F4N3O3S/c1-7(2)22-10-5-9(8(17)4-11(10)27-15(22)26)23-13(24)6-12(16(18,19)20)21(3)14(23)25/h4-7H,1-3H3
InChIKeySHISSBFYLOWLPB-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.65
Rot. Bonds2

About 3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 67849057) has the molecular formula C16H13F4N3O3S and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID67849057
Molecular FormulaC16H13F4N3O3S
Molecular Weight403.36 g/mol
Exact Mass403.06
IUPAC Name3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)sc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C16H13F4N3O3S/c1-7(2)22-10-5-9(8(17)4-11(10)27-15(22)26)23-13(24)6-12(16(18,19)20)21(3)14(23)25/h4-7H,1-3H3
InChIKeySHISSBFYLOWLPB-UHFFFAOYSA-N
XLogP2.65
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 67849057) is 3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CC(C)n1c(=O)sc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is SHISSBFYLOWLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O3S/c1-7(2)22-10-5-9(8(17)4-11(10)27-15(22)26)23-13(24)6-12(16(18,19)20)21(3)14(23)25/h4-7H,1-3H3.
What are the key properties of 3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 403.36 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 67849057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).