sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate

C6H4NNaO3S — CID 139891809

IUPACsodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate
SMILESO=C([O-])C(=O)Cc1cncs1.[Na+]
InChIInChI=1S/C6H5NO3S.Na/c8-5(6(9)10)1-4-2-7-3-11-4;/h2-3H,1H2,(H,9,10);/q;+1/p-1
InChIKeyBSPQFBQQWVPMKH-UHFFFAOYSA-M
MW193.16 g/mol
LogP-3.99
Rot. Bonds3

About sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate

sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate (PubChem CID 139891809) has the molecular formula C6H4NNaO3S and a molecular weight of 193.16 g/mol. Its IUPAC name is sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate.

Molecular Properties

Compound Namesodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate
PubChem CID139891809
Molecular FormulaC6H4NNaO3S
Molecular Weight193.16 g/mol
Exact Mass192.98
IUPAC Namesodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate
SMILESO=C([O-])C(=O)Cc1cncs1.[Na+]
InChIInChI=1S/C6H5NO3S.Na/c8-5(6(9)10)1-4-2-7-3-11-4;/h2-3H,1H2,(H,9,10);/q;+1/p-1
InChIKeyBSPQFBQQWVPMKH-UHFFFAOYSA-M
XLogP-3.99
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 5-3.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate?
The IUPAC name of sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate (CID 139891809) is sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate.
What is the SMILES notation for sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate?
The canonical SMILES for sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate is O=C([O-])C(=O)Cc1cncs1.[Na+].
What is the InChIKey of sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate?
The InChIKey is BSPQFBQQWVPMKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO3S.Na/c8-5(6(9)10)1-4-2-7-3-11-4;/h2-3H,1H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate?
sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate has a molecular weight of 193.16 g/mol, XLogP of -3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxo-3-(1,3-thiazol-5-yl)propanoate is sourced from PubChem (CID 139891809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).