1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione

C13H5Cl3F3N3O2S — CID 18916396

IUPAC1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(Cl)cc(Cl)c3nc(Cl)sc23)c1=O
InChIInChI=1S/C13H5Cl3F3N3O2S/c1-21-6(13(17,18)19)3-7(23)22(12(21)24)9-5(15)2-4(14)8-10(9)25-11(16)20-8/h2-3H,1H3
InChIKeyJSVPRQWPUCTLFP-UHFFFAOYSA-N
MW430.62 g/mol
LogP4.12
Rot. Bonds1

About 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione

1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18916396) has the molecular formula C13H5Cl3F3N3O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18916396
Molecular FormulaC13H5Cl3F3N3O2S
Molecular Weight430.62 g/mol
Exact Mass428.91
IUPAC Name1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(Cl)cc(Cl)c3nc(Cl)sc23)c1=O
InChIInChI=1S/C13H5Cl3F3N3O2S/c1-21-6(13(17,18)19)3-7(23)22(12(21)24)9-5(15)2-4(14)8-10(9)25-11(16)20-8/h2-3H,1H3
InChIKeyJSVPRQWPUCTLFP-UHFFFAOYSA-N
XLogP4.12
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide
CID 18916393
3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18365916
2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde
CID 21266760
3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70220600
3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 56991091
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
3-(7-chloro-5-methyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18506645
3-(6-chloro-3-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134123749
3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134093648
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18916396) is 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2c(Cl)cc(Cl)c3nc(Cl)sc23)c1=O.
What is the InChIKey of 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is JSVPRQWPUCTLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3N3O2S/c1-21-6(13(17,18)19)3-7(23)22(12(21)24)9-5(15)2-4(14)8-10(9)25-11(16)20-8/h2-3H,1H3.
What are the key properties of 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 430.62 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18916396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).