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

C14H10F3N3O2S — CID 15477620

IUPAC1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C14H10F3N3O2S/c1-7-9-5-8(3-4-10(9)23-18-7)20-12(21)6-11(14(15,16)17)19(2)13(20)22/h3-6H,1-2H3
InChIKeyTXFHGHFAGMKHQJ-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.47
Rot. Bonds1

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

1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15477620) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15477620
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C14H10F3N3O2S/c1-7-9-5-8(3-4-10(9)23-18-7)20-12(21)6-11(14(15,16)17)19(2)13(20)22/h3-6H,1-2H3
InChIKeyTXFHGHFAGMKHQJ-UHFFFAOYSA-N
XLogP2.47
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3,6-Dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-1,2-benzisothiazole-3-carboxylic acid chloride
CID 11303833
1-Methyl-6-(trifluoromethyl)-3-(3-valeryl-1,2-benzisothiazol-5-yl)-2,4(1H,3H)-pyrimidinedione
CID 11304446
3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 11472874
Ethyl 5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-1,2-benzisothiazole-3-acetate
CID 11729347
3-(1,2-Benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477618
5-[3-Methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile
CID 15477619
3-(3-Ethyl-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477621
3-(3-chloro-1,2-benzisothiazol-5-yl)-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 15906560
3-(3-chloro-1,2-benzisothiazol-5-yl)-1-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 15906561
3-(3-Methyl-1,2-benzothiazol-5-yl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778429
3-(3-Methyl-1,2-benzothiazol-5-yl)-2-(2-methylpropoxy)-6-(trifluoromethyl)pyrimidin-4-one
CID 17778432
3-(3-Bromo-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778442

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15477620) is 1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of 1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is TXFHGHFAGMKHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-7-9-5-8(3-4-10(9)23-18-7)20-12(21)6-11(14(15,16)17)19(2)13(20)22/h3-6H,1-2H3.
What are the key properties of 1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 341.31 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15477620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).