8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid

C14H10FN3O3S — CID 68987448

IUPAC8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1nnc(-n2c(C)c(C(=O)O)c3cccc(F)c3c2=O)s1
InChIInChI=1S/C14H10FN3O3S/c1-6-10(13(20)21)8-4-3-5-9(15)11(8)12(19)18(6)14-17-16-7(2)22-14/h3-5H,1-2H3,(H,20,21)
InChIKeyYYZTXUMUPMQLSB-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.30
Rot. Bonds2

About 8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid

8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 68987448) has the molecular formula C14H10FN3O3S and a molecular weight of 319.32 g/mol. Its IUPAC name is 8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid
PubChem CID68987448
Molecular FormulaC14H10FN3O3S
Molecular Weight319.32 g/mol
Exact Mass319.04
IUPAC Name8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1nnc(-n2c(C)c(C(=O)O)c3cccc(F)c3c2=O)s1
InChIInChI=1S/C14H10FN3O3S/c1-6-10(13(20)21)8-4-3-5-9(15)11(8)12(19)18(6)14-17-16-7(2)22-14/h3-5H,1-2H3,(H,20,21)
InChIKeyYYZTXUMUPMQLSB-UHFFFAOYSA-N
XLogP2.30
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid (CID 68987448) is 8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid is Cc1nnc(-n2c(C)c(C(=O)O)c3cccc(F)c3c2=O)s1.
What is the InChIKey of 8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is YYZTXUMUPMQLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3S/c1-6-10(13(20)21)8-4-3-5-9(15)11(8)12(19)18(6)14-17-16-7(2)22-14/h3-5H,1-2H3,(H,20,21).
What are the key properties of 8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid?
8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 68987448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).