sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

C17H20N7NaO5S3 — CID 173436585

About sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173436585) has the molecular formula C17H20N7NaO5S3 and a molecular weight of 521.58 g/mol. Its IUPAC name is sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

Molecular Properties

• Compound Name: sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• PubChem CID: 173436585
• Molecular Formula: C17H20N7NaO5S3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.06
• IUPAC Name: sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• SMILES: Cn1c(CO)nnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)[C@H]2SC1.[H-].[Na+]
• InChI: InChI=1S/C17H19N7O5S3.Na.H/c1-23-9(3-25)21-22-17(23)32-5-7-4-30-14-11(13(27)24(14)12(7)15(28)29)20-10(26)2-8-6-31-16(18)19-8;;/h6,11,14,25H,2-5H2,1H3,(H2,18,19)(H,20,26)(H,28,29);;/q;+1;-1/t11?,14-;;/m1../s1
• InChIKey: JRQMOONYMFFDRW-POEUQKCMSA-N
• XLogP: -3.46
• TPSA: 176.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The IUPAC name of sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173436585) is sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

What is the SMILES notation for sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The canonical SMILES for sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is Cn1c(CO)nnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)[C@H]2SC1.[H-].[Na+].

What is the InChIKey of sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The InChIKey is JRQMOONYMFFDRW-POEUQKCMSA-N. The full InChI is InChI=1S/C17H19N7O5S3.Na.H/c1-23-9(3-25)21-22-17(23)32-5-7-4-30-14-11(13(27)24(14)12(7)15(28)29)20-10(26)2-8-6-31-16(18)19-8;;/h6,11,14,25H,2-5H2,1H3,(H2,18,19)(H,20,26)(H,28,29);;/q;+1;-1/t11?,14-;;/m1../s1.

What are the key properties of sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 521.58 g/mol, XLogP of -3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173436585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).