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

C16H12F3N3O3S2 — CID 20634165

IUPAC1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C4OCCS4)c3c2)c1=O
InChIInChI=1S/C16H12F3N3O3S2/c1-21-11(16(17,18)19)7-12(23)22(15(21)24)8-2-3-10-9(6-8)13(20-27-10)14-25-4-5-26-14/h2-3,6-7,14H,4-5H2,1H3
InChIKeyHKRPKKBLTOLSSR-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.93
Rot. Bonds2

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

1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20634165) has the molecular formula C16H12F3N3O3S2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20634165
Molecular FormulaC16H12F3N3O3S2
Molecular Weight415.42 g/mol
Exact Mass415.03
IUPAC Name1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C4OCCS4)c3c2)c1=O
InChIInChI=1S/C16H12F3N3O3S2/c1-21-11(16(17,18)19)7-12(23)22(15(21)24)8-2-3-10-9(6-8)13(20-27-10)14-25-4-5-26-14/h2-3,6-7,14H,4-5H2,1H3
InChIKeyHKRPKKBLTOLSSR-UHFFFAOYSA-N
XLogP2.93
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20634165) is 1-methyl-3-[3-(1,3-oxathiolan-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-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C4OCCS4)c3c2)c1=O.
What is the InChIKey of 1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is HKRPKKBLTOLSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S2/c1-21-11(16(17,18)19)7-12(23)22(15(21)24)8-2-3-10-9(6-8)13(20-27-10)14-25-4-5-26-14/h2-3,6-7,14H,4-5H2,1H3.
What are the key properties of 1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 415.42 g/mol, XLogP of 2.93, 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-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20634165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).