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

C10H12N4O3S2 — CID 54933194

IUPAC2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1cc(=O)n2ncsc2n1)C(=O)O
InChIInChI=1S/C10H12N4O3S2/c11-7(9(16)17)1-2-18-4-6-3-8(15)14-10(13-6)19-5-12-14/h3,5,7H,1-2,4,11H2,(H,16,17)
InChIKeyHWPVSPHHWDPBCO-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.19
Rot. Bonds6

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

2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid (PubChem CID 54933194) has the molecular formula C10H12N4O3S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
PubChem CID54933194
Molecular FormulaC10H12N4O3S2
Molecular Weight300.37 g/mol
Exact Mass300.04
IUPAC Name2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1cc(=O)n2ncsc2n1)C(=O)O
InChIInChI=1S/C10H12N4O3S2/c11-7(9(16)17)1-2-18-4-6-3-8(15)14-10(13-6)19-5-12-14/h3,5,7H,1-2,4,11H2,(H,16,17)
InChIKeyHWPVSPHHWDPBCO-UHFFFAOYSA-N
XLogP0.19
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid (CID 54933194) is 2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid is NC(CCSCc1cc(=O)n2ncsc2n1)C(=O)O.
What is the InChIKey of 2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The InChIKey is HWPVSPHHWDPBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S2/c11-7(9(16)17)1-2-18-4-6-3-8(15)14-10(13-6)19-5-12-14/h3,5,7H,1-2,4,11H2,(H,16,17).
What are the key properties of 2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid has a molecular weight of 300.37 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 54933194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).