2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid

C6H8N2O2S2 — CID 3449315

IUPAC2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid
SMILESNC(CSc1nccs1)C(=O)O
InChIInChI=1S/C6H8N2O2S2/c7-4(5(9)10)3-12-6-8-1-2-11-6/h1-2,4H,3,7H2,(H,9,10)
InChIKeyULBLKXPBISVARU-UHFFFAOYSA-N
MW204.28 g/mol
LogP0.65
Rot. Bonds4

About 2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid

2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid (PubChem CID 3449315) has the molecular formula C6H8N2O2S2 and a molecular weight of 204.28 g/mol. Its IUPAC name is 2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid
PubChem CID3449315
Molecular FormulaC6H8N2O2S2
Molecular Weight204.28 g/mol
Exact Mass204.00
IUPAC Name2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid
SMILESNC(CSc1nccs1)C(=O)O
InChIInChI=1S/C6H8N2O2S2/c7-4(5(9)10)3-12-6-8-1-2-11-6/h1-2,4H,3,7H2,(H,9,10)
InChIKeyULBLKXPBISVARU-UHFFFAOYSA-N
XLogP0.65
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid (CID 3449315) is 2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid is NC(CSc1nccs1)C(=O)O.
What is the InChIKey of 2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid?
The InChIKey is ULBLKXPBISVARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S2/c7-4(5(9)10)3-12-6-8-1-2-11-6/h1-2,4H,3,7H2,(H,9,10).
What are the key properties of 2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid?
2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid has a molecular weight of 204.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 3449315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).