sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H14N7NaO10S4 — CID 88725072

About sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88725072) has the molecular formula C18H14N7NaO10S4 and a molecular weight of 639.61 g/mol. Its IUPAC name is sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88725072
• Molecular Formula: C18H14N7NaO10S4
• Molecular Weight: 639.61 g/mol
• Exact Mass: 638.96
• IUPAC Name: sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N\OCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4s[nH]c(=O)c4C(=O)O)CS[C@H]23)ns1.[Na+]
• InChI: InChI=1S/C18H15N7O10S4.Na/c19-18-21-10(23-39-18)7(22-35-1-5(26)27)12(29)20-8-13(30)25-9(16(33)34)4(2-36-14(8)25)3-37-17-6(15(31)32)11(28)24-38-17;/h8,14H,1-3H2,(H,20,29)(H,24,28)(H,26,27)(H,31,32)(H,33,34)(H2,19,21,23);/q;+1/p-1/b22-7+;/t8?,14-;/m1./s1
• InChIKey: PSINEQPMCZMESI-RIILRNDXSA-M
• XLogP: -5.43
• TPSA: 270.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88725072) is sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N\OCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4s[nH]c(=O)c4C(=O)O)CS[C@H]23)ns1.[Na+].

What is the InChIKey of sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PSINEQPMCZMESI-RIILRNDXSA-M. The full InChI is InChI=1S/C18H15N7O10S4.Na/c19-18-21-10(23-39-18)7(22-35-1-5(26)27)12(29)20-8-13(30)25-9(16(33)34)4(2-36-14(8)25)3-37-17-6(15(31)32)11(28)24-38-17;/h8,14H,1-3H2,(H,20,29)(H,24,28)(H,26,27)(H,31,32)(H,33,34)(H2,19,21,23);/q;+1/p-1/b22-7+;/t8?,14-;/m1./s1.

What are the key properties of sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 639.61 g/mol, XLogP of -5.43, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88725072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).