sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

C9H6N3NaO5S — CID 23700751

IUPACsodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCOc1cc(-c2csc(NC(=O)C(=O)[O-])n2)on1.[Na+]
InChIInChI=1S/C9H7N3O5S.Na/c1-16-6-2-5(17-12-6)4-3-18-9(10-4)11-7(13)8(14)15;/h2-3H,1H3,(H,14,15)(H,10,11,13);/q;+1/p-1
InChIKeyBGVXIZNOFURFPE-UHFFFAOYSA-M
MW291.22 g/mol
LogP-3.50
Rot. Bonds3

About sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (PubChem CID 23700751) has the molecular formula C9H6N3NaO5S and a molecular weight of 291.22 g/mol. Its IUPAC name is sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namesodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
PubChem CID23700751
Molecular FormulaC9H6N3NaO5S
Molecular Weight291.22 g/mol
Exact Mass290.99
IUPAC Namesodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCOc1cc(-c2csc(NC(=O)C(=O)[O-])n2)on1.[Na+]
InChIInChI=1S/C9H7N3O5S.Na/c1-16-6-2-5(17-12-6)4-3-18-9(10-4)11-7(13)8(14)15;/h2-3H,1H3,(H,14,15)(H,10,11,13);/q;+1/p-1
InChIKeyBGVXIZNOFURFPE-UHFFFAOYSA-M
XLogP-3.50
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 5-3.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (CID 23700751) is sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is COc1cc(-c2csc(NC(=O)C(=O)[O-])n2)on1.[Na+].
What is the InChIKey of sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is BGVXIZNOFURFPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7N3O5S.Na/c1-16-6-2-5(17-12-6)4-3-18-9(10-4)11-7(13)8(14)15;/h2-3H,1H3,(H,14,15)(H,10,11,13);/q;+1/p-1.
What are the key properties of sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 291.22 g/mol, XLogP of -3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 23700751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).