2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid

C11H12N4O3S — CID 55107912

IUPAC2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid
SMILESO=C(O)C(NCc1cc(=O)n2ncsc2n1)C1CC1
InChIInChI=1S/C11H12N4O3S/c16-8-3-7(14-11-15(8)13-5-19-11)4-12-9(10(17)18)6-1-2-6/h3,5-6,9,12H,1-2,4H2,(H,17,18)
InChIKeyDPNGTXDYUAAWGH-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.10
Rot. Bonds5

About 2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid

2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid (PubChem CID 55107912) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid
PubChem CID55107912
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid
SMILESO=C(O)C(NCc1cc(=O)n2ncsc2n1)C1CC1
InChIInChI=1S/C11H12N4O3S/c16-8-3-7(14-11-15(8)13-5-19-11)4-12-9(10(17)18)6-1-2-6/h3,5-6,9,12H,1-2,4H2,(H,17,18)
InChIKeyDPNGTXDYUAAWGH-UHFFFAOYSA-N
XLogP0.10
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid (CID 55107912) is 2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid is O=C(O)C(NCc1cc(=O)n2ncsc2n1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid?
The InChIKey is DPNGTXDYUAAWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c16-8-3-7(14-11-15(8)13-5-19-11)4-12-9(10(17)18)6-1-2-6/h3,5-6,9,12H,1-2,4H2,(H,17,18).
What are the key properties of 2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid?
2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid is sourced from PubChem (CID 55107912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).