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

C19H18N5NaO7S5 — CID 70532966

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

sodium (6R)-3-[[5-(2-acetyloxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70532966) has the molecular formula C19H18N5NaO7S5 and a molecular weight of 611.71 g/mol. Its IUPAC name is sodium (6R)-3-[[5-(2-acetyloxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-3-[[5-(2-acetyloxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70532966
• Molecular Formula: C19H18N5NaO7S5
• Molecular Weight: 611.71 g/mol
• Exact Mass: 610.97
• IUPAC Name: sodium (6R)-3-[[5-(2-acetyloxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCCSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cc4csc(=O)[nH]4)[C@H]3SC2)s1.[Na+]
• InChI: InChI=1S/C19H19N5O7S5.Na/c1-8(25)31-2-3-32-18-22-23-19(36-18)35-6-9-5-33-15-12(14(27)24(15)13(9)16(28)29)21-11(26)4-10-7-34-17(30)20-10;/h7,12,15H,2-6H2,1H3,(H,20,30)(H,21,26)(H,28,29);/q;+1/p-1/t12?,15-;/m1./s1
• InChIKey: UFSZHXXOVVEXMU-LTXLLRJYSA-M
• XLogP: -3.31
• TPSA: 174.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium (6R)-3-[[5-(2-acetyloxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70532966) is sodium (6R)-3-[[5-(2-acetyloxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (6R)-3-[[5-(2-acetyloxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCCSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cc4csc(=O)[nH]4)[C@H]3SC2)s1.[Na+].

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

The InChIKey is UFSZHXXOVVEXMU-LTXLLRJYSA-M. The full InChI is InChI=1S/C19H19N5O7S5.Na/c1-8(25)31-2-3-32-18-22-23-19(36-18)35-6-9-5-33-15-12(14(27)24(15)13(9)16(28)29)21-11(26)4-10-7-34-17(30)20-10;/h7,12,15H,2-6H2,1H3,(H,20,30)(H,21,26)(H,28,29);/q;+1/p-1/t12?,15-;/m1./s1.

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

sodium (6R)-3-[[5-(2-acetyloxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 611.71 g/mol, XLogP of -3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-3-[[5-(2-acetyloxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70532966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).