3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate

C22H20N6O6S3 — CID 22788282

About 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate

3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate (PubChem CID 22788282) has the molecular formula C22H20N6O6S3 and a molecular weight of 560.64 g/mol. Its IUPAC name is 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate
• PubChem CID: 22788282
• Molecular Formula: C22H20N6O6S3
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.06
• IUPAC Name: 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate
• SMILES: Cc1nnc(SCC2=C(C(=O)OCc3ccccc3)N3C(=O)C(NC(=O)C[n+]4cc([O-])on4)[C@@H]3SC2)s1
• InChI: InChI=1S/C22H20N6O6S3/c1-12-24-25-22(37-12)36-11-14-10-35-20-17(23-15(29)7-27-8-16(30)34-26-27)19(31)28(20)18(14)21(32)33-9-13-5-3-2-4-6-13/h2-6,8,17,20H,7,9-11H2,1H3,(H-,23,26,29,30)/t17?,20-/m0/s1
• InChIKey: VRLIARXKQLTLGU-OZBJMMHXSA-N
• XLogP: 0.39
• TPSA: 154.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate?

The IUPAC name of 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate (CID 22788282) is 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate.

What is the SMILES notation for 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate?

The canonical SMILES for 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate is Cc1nnc(SCC2=C(C(=O)OCc3ccccc3)N3C(=O)C(NC(=O)C[n+]4cc([O-])on4)[C@@H]3SC2)s1.

What is the InChIKey of 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate?

The InChIKey is VRLIARXKQLTLGU-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H20N6O6S3/c1-12-24-25-22(37-12)36-11-14-10-35-20-17(23-15(29)7-27-8-16(30)34-26-27)19(31)28(20)18(14)21(32)33-9-13-5-3-2-4-6-13/h2-6,8,17,20H,7,9-11H2,1H3,(H-,23,26,29,30)/t17?,20-/m0/s1.

What are the key properties of 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate?

3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate has a molecular weight of 560.64 g/mol, XLogP of 0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-2-phenylmethoxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 22788282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).