(2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid

C24H27N6O7S2+ — CID 134485538

About (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid

(2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid (PubChem CID 134485538) has the molecular formula C24H27N6O7S2+ and a molecular weight of 575.65 g/mol. Its IUPAC name is (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid
• PubChem CID: 134485538
• Molecular Formula: C24H27N6O7S2+
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.14
• IUPAC Name: (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2/C(C(=O)O)=C(/C[n+]3ccccc3)CSCC[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C24H26N6O7S2/c1-24(2,22(35)36)37-28-16(14-12-39-23(25)26-14)19(31)27-17-15-6-9-38-11-13(10-29-7-4-3-5-8-29)18(21(33)34)30(15)20(17)32/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3,(H4-,25,26,27,31,33,34,35,36)/p+1/b18-13-,28-16-/t15-,17+/m1/s1
• InChIKey: VMIJLHMMAXRJKI-LBYSRVGCSA-O
• XLogP: 0.47
• TPSA: 188.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid?

The IUPAC name of (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid (CID 134485538) is (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid.

What is the SMILES notation for (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid?

The canonical SMILES for (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2/C(C(=O)O)=C(/C[n+]3ccccc3)CSCC[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid?

The InChIKey is VMIJLHMMAXRJKI-LBYSRVGCSA-O. The full InChI is InChI=1S/C24H26N6O7S2/c1-24(2,22(35)36)37-28-16(14-12-39-23(25)26-14)19(31)27-17-15-6-9-38-11-13(10-29-7-4-3-5-8-29)18(21(33)34)30(15)20(17)32/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3,(H4-,25,26,27,31,33,34,35,36)/p+1/b18-13-,28-16-/t15-,17+/m1/s1.

What are the key properties of (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid?

(2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid has a molecular weight of 575.65 g/mol, XLogP of 0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,8R,9S)-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-10-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[6.2.0]dec-2-ene-2-carboxylic acid is sourced from PubChem (CID 134485538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).