sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H17N6NaO5S3 — CID 70608154

About sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70608154) has the molecular formula C17H17N6NaO5S3 and a molecular weight of 504.55 g/mol. Its IUPAC name is sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70608154
• Molecular Formula: C17H17N6NaO5S3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.03
• IUPAC Name: sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCc1nc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)no1.[Na+]
• InChI: InChI=1S/C17H18N6O5S3.Na/c1-3-11-18-9(22-28-11)4-10(24)19-12-14(25)23-13(16(26)27)8(5-29-15(12)23)6-30-17-21-20-7(2)31-17;/h12,15H,3-6H2,1-2H3,(H,19,24)(H,26,27);/q;+1/p-1/t12?,15-;/m0./s1
• InChIKey: JUDBZJSLVGDKGA-GNFRJPFZSA-M
• XLogP: -3.47
• TPSA: 154.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70608154) is sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCc1nc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)no1.[Na+].

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

The InChIKey is JUDBZJSLVGDKGA-GNFRJPFZSA-M. The full InChI is InChI=1S/C17H18N6O5S3.Na/c1-3-11-18-9(22-28-11)4-10(24)19-12-14(25)23-13(16(26)27)8(5-29-15(12)23)6-30-17-21-20-7(2)31-17;/h12,15H,3-6H2,1-2H3,(H,19,24)(H,26,27);/q;+1/p-1/t12?,15-;/m0./s1.

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

sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 504.55 g/mol, XLogP of -3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70608154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).