5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid

C11H7N3O4S2 — CID 63943165

IUPAC5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2cc(=O)n3ncsc3n2)o1
InChIInChI=1S/C11H7N3O4S2/c15-8-3-6(13-11-14(8)12-5-20-11)4-19-9-2-1-7(18-9)10(16)17/h1-3,5H,4H2,(H,16,17)
InChIKeyZCHFHKXIANKGEE-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.73
Rot. Bonds4

About 5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid

5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid (PubChem CID 63943165) has the molecular formula C11H7N3O4S2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid
PubChem CID63943165
Molecular FormulaC11H7N3O4S2
Molecular Weight309.33 g/mol
Exact Mass308.99
IUPAC Name5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2cc(=O)n3ncsc3n2)o1
InChIInChI=1S/C11H7N3O4S2/c15-8-3-6(13-11-14(8)12-5-20-11)4-19-9-2-1-7(18-9)10(16)17/h1-3,5H,4H2,(H,16,17)
InChIKeyZCHFHKXIANKGEE-UHFFFAOYSA-N
XLogP1.73
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid (CID 63943165) is 5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid is O=C(O)c1ccc(SCc2cc(=O)n3ncsc3n2)o1.
What is the InChIKey of 5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid?
The InChIKey is ZCHFHKXIANKGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O4S2/c15-8-3-6(13-11-14(8)12-5-20-11)4-19-9-2-1-7(18-9)10(16)17/h1-3,5H,4H2,(H,16,17).
What are the key properties of 5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid?
5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 63943165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).