1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C21H16N4O6S — CID 66580945

IUPAC1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCOCc1noc(-c2cccc(-n3nc(C(=O)O)c4c3-c3ccccc3S(=O)(=O)C4)c2)n1
InChIInChI=1S/C21H16N4O6S/c1-30-10-17-22-20(31-24-17)12-5-4-6-13(9-12)25-19-14-7-2-3-8-16(14)32(28,29)11-15(19)18(23-25)21(26)27/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyFTEPCPRQYFGAQK-UHFFFAOYSA-N
MW452.45 g/mol
LogP2.72
Rot. Bonds5

About 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66580945) has the molecular formula C21H16N4O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66580945
Molecular FormulaC21H16N4O6S
Molecular Weight452.45 g/mol
Exact Mass452.08
IUPAC Name1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCOCc1noc(-c2cccc(-n3nc(C(=O)O)c4c3-c3ccccc3S(=O)(=O)C4)c2)n1
InChIInChI=1S/C21H16N4O6S/c1-30-10-17-22-20(31-24-17)12-5-4-6-13(9-12)25-19-14-7-2-3-8-16(14)32(28,29)11-15(19)18(23-25)21(26)27/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyFTEPCPRQYFGAQK-UHFFFAOYSA-N
XLogP2.72
TPSA137.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66580945) is 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is COCc1noc(-c2cccc(-n3nc(C(=O)O)c4c3-c3ccccc3S(=O)(=O)C4)c2)n1.
What is the InChIKey of 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is FTEPCPRQYFGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6S/c1-30-10-17-22-20(31-24-17)12-5-4-6-13(9-12)25-19-14-7-2-3-8-16(14)32(28,29)11-15(19)18(23-25)21(26)27/h2-9H,10-11H2,1H3,(H,26,27).
What are the key properties of 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 452.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66580945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).