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

C17H12F3N5O2S — CID 20634166

IUPAC1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1ccnc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C17H12F3N5O2S/c1-23-6-5-21-15(23)14-10-7-9(3-4-11(10)28-22-14)25-13(26)8-12(17(18,19)20)24(2)16(25)27/h3-8H,1-2H3
InChIKeyHARIVWQPCVMSDR-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.57
Rot. Bonds2

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

1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20634166) has the molecular formula C17H12F3N5O2S and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20634166
Molecular FormulaC17H12F3N5O2S
Molecular Weight407.38 g/mol
Exact Mass407.07
IUPAC Name1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1ccnc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C17H12F3N5O2S/c1-23-6-5-21-15(23)14-10-7-9(3-4-11(10)28-22-14)25-13(26)8-12(17(18,19)20)24(2)16(25)27/h3-8H,1-2H3
InChIKeyHARIVWQPCVMSDR-UHFFFAOYSA-N
XLogP2.57
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.57
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-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20634166) is 1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1ccnc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of 1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is HARIVWQPCVMSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2S/c1-23-6-5-21-15(23)14-10-7-9(3-4-11(10)28-22-14)25-13(26)8-12(17(18,19)20)24(2)16(25)27/h3-8H,1-2H3.
What are the key properties of 1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-[3-(1-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 407.38 g/mol, XLogP of 2.57, 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-methylimidazol-2-yl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20634166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).