5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid

C14H8F3N3O4S — CID 11187860

IUPAC5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)O)c3c2)c1=O
InChIInChI=1S/C14H8F3N3O4S/c1-19-9(14(15,16)17)5-10(21)20(13(19)24)6-2-3-8-7(4-6)11(12(22)23)18-25-8/h2-5H,1H3,(H,22,23)
InChIKeyMKTDMFCWPGIIGU-UHFFFAOYSA-N
MW371.30 g/mol
LogP1.86
Rot. Bonds2

About 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid

5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid (PubChem CID 11187860) has the molecular formula C14H8F3N3O4S and a molecular weight of 371.30 g/mol. Its IUPAC name is 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
PubChem CID11187860
Molecular FormulaC14H8F3N3O4S
Molecular Weight371.30 g/mol
Exact Mass371.02
IUPAC Name5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)O)c3c2)c1=O
InChIInChI=1S/C14H8F3N3O4S/c1-19-9(14(15,16)17)5-10(21)20(13(19)24)6-2-3-8-7(4-6)11(12(22)23)18-25-8/h2-5H,1H3,(H,22,23)
InChIKeyMKTDMFCWPGIIGU-UHFFFAOYSA-N
XLogP1.86
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid (CID 11187860) is 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)O)c3c2)c1=O.
What is the InChIKey of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is MKTDMFCWPGIIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O4S/c1-19-9(14(15,16)17)5-10(21)20(13(19)24)6-2-3-8-7(4-6)11(12(22)23)18-25-8/h2-5H,1H3,(H,22,23).
What are the key properties of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?
5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 371.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 11187860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).