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

C23H20F3N3O3S — CID 54016468

IUPAC1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1ccc(CCOCc2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)cc1
InChIInChI=1S/C23H20F3N3O3S/c1-14-3-5-15(6-4-14)9-10-32-13-18-17-11-16(7-8-19(17)33-27-18)29-21(30)12-20(23(24,25)26)28(2)22(29)31/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyKVYSOHJEJGFWCJ-UHFFFAOYSA-N
MW475.49 g/mol
LogP4.23
Rot. Bonds6

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

1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 54016468) has the molecular formula C23H20F3N3O3S and a molecular weight of 475.49 g/mol. Its IUPAC name is 1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID54016468
Molecular FormulaC23H20F3N3O3S
Molecular Weight475.49 g/mol
Exact Mass475.12
IUPAC Name1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1ccc(CCOCc2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)cc1
InChIInChI=1S/C23H20F3N3O3S/c1-14-3-5-15(6-4-14)9-10-32-13-18-17-11-16(7-8-19(17)33-27-18)29-21(30)12-20(23(24,25)26)28(2)22(29)31/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyKVYSOHJEJGFWCJ-UHFFFAOYSA-N
XLogP4.23
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-3-[3-[[3-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778447
1-Methyl-3-(3-phenyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778457
3-[3-(Butoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778464
3-[3-(5-Ethyl-2-methoxyphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778512
3-[3-(2-Ethoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778520
3-[3-(Ethoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778531
3-[3-(2-Methoxy-3,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778551
1-Methyl-3-[3-[[3-(methylamino)phenoxy]methyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778552
3-[3-(1,3-Dioxolan-2-yl)-6-fluoro-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17852365
3-[3-(2-Methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18314475
1-Methyl-3-[3-(1,3-oxathian-2-yl)-1,2-benzisothiazol-5-yl]-6-(trifluoromethyl)uracil
CID 20634164
1-Methyl-3-[3-(1,3-oxathiolan-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634165

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 54016468) is 1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1ccc(CCOCc2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)cc1.
What is the InChIKey of 1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is KVYSOHJEJGFWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3S/c1-14-3-5-15(6-4-14)9-10-32-13-18-17-11-16(7-8-19(17)33-27-18)29-21(30)12-20(23(24,25)26)28(2)22(29)31/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of 1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 475.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[2-(4-methylphenyl)ethoxymethyl]-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 54016468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).