3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C21H18F3N3O2S2 — CID 20634205

IUPAC3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCc1cc(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c(CC)s1
InChIInChI=1S/C21H18F3N3O2S2/c1-4-12-9-14(15(5-2)30-12)19-13-8-11(6-7-16(13)31-25-19)27-18(28)10-17(21(22,23)24)26(3)20(27)29/h6-10H,4-5H2,1-3H3
InChIKeyQOCZFPMXMJXFOK-UHFFFAOYSA-N
MW465.52 g/mol
LogP5.02
Rot. Bonds4

About 3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20634205) has the molecular formula C21H18F3N3O2S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20634205
Molecular FormulaC21H18F3N3O2S2
Molecular Weight465.52 g/mol
Exact Mass465.08
IUPAC Name3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCc1cc(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c(CC)s1
InChIInChI=1S/C21H18F3N3O2S2/c1-4-12-9-14(15(5-2)30-12)19-13-8-11(6-7-16(13)31-25-19)27-18(28)10-17(21(22,23)24)26(3)20(27)29/h6-10H,4-5H2,1-3H3
InChIKeyQOCZFPMXMJXFOK-UHFFFAOYSA-N
XLogP5.02
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20634205) is 3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCc1cc(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c(CC)s1.
What is the InChIKey of 3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QOCZFPMXMJXFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S2/c1-4-12-9-14(15(5-2)30-12)19-13-8-11(6-7-16(13)31-25-19)27-18(28)10-17(21(22,23)24)26(3)20(27)29/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 465.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20634205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).