7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H33N8O9S2+ — CID 118667081

About 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 118667081) has the molecular formula C27H33N8O9S2+ and a molecular weight of 677.74 g/mol. Its IUPAC name is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 118667081
• Molecular Formula: C27H33N8O9S2+
• Molecular Weight: 677.74 g/mol
• Exact Mass: 677.18
• IUPAC Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(CCc4cc(=O)c(O)c[nH]4)CCCC3)CSC12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C27H32N8O9S2/c1-27(2,25(42)43)44-32-17(20-31-26(28)46-33-20)21(38)30-18-22(39)34-19(24(40)41)13(12-45-23(18)34)11-35(6-3-4-7-35)8-5-14-9-15(36)16(37)10-29-14/h9-10,18,23H,3-8,11-12H2,1-2H3,(H6-,28,29,30,31,32,33,36,37,38,40,41,42,43)/p+1
• InChIKey: OSZLCHVCTITNHV-UHFFFAOYSA-O
• XLogP: -0.31
• TPSA: 250.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.74
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 118667081) is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(CCc4cc(=O)c(O)c[nH]4)CCCC3)CSC12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OSZLCHVCTITNHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N8O9S2/c1-27(2,25(42)43)44-32-17(20-31-26(28)46-33-20)21(38)30-18-22(39)34-19(24(40)41)13(12-45-23(18)34)11-35(6-3-4-7-35)8-5-14-9-15(36)16(37)10-29-14/h9-10,18,23H,3-8,11-12H2,1-2H3,(H6-,28,29,30,31,32,33,36,37,38,40,41,42,43)/p+1.

What are the key properties of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 677.74 g/mol, XLogP of -0.31, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 118667081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).