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

C17H14F3N3O3S2 — CID 20634164

IUPAC1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C4OCCCS4)c3c2)c1=O
InChIInChI=1S/C17H14F3N3O3S2/c1-22-12(17(18,19)20)8-13(24)23(16(22)25)9-3-4-11-10(7-9)14(21-28-11)15-26-5-2-6-27-15/h3-4,7-8,15H,2,5-6H2,1H3
InChIKeyIHRQBMGEMSTCCG-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.32
Rot. Bonds2

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

1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20634164) has the molecular formula C17H14F3N3O3S2 and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20634164
Molecular FormulaC17H14F3N3O3S2
Molecular Weight429.45 g/mol
Exact Mass429.04
IUPAC Name1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C4OCCCS4)c3c2)c1=O
InChIInChI=1S/C17H14F3N3O3S2/c1-22-12(17(18,19)20)8-13(24)23(16(22)25)9-3-4-11-10(7-9)14(21-28-11)15-26-5-2-6-27-15/h3-4,7-8,15H,2,5-6H2,1H3
InChIKeyIHRQBMGEMSTCCG-UHFFFAOYSA-N
XLogP3.32
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20634164) is 1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C4OCCCS4)c3c2)c1=O.
What is the InChIKey of 1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is IHRQBMGEMSTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S2/c1-22-12(17(18,19)20)8-13(24)23(16(22)25)9-3-4-11-10(7-9)14(21-28-11)15-26-5-2-6-27-15/h3-4,7-8,15H,2,5-6H2,1H3.
What are the key properties of 1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 429.45 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20634164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).