(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H28N6O5S2 — CID 88600777

About (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88600777) has the molecular formula C22H28N6O5S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88600777
• Molecular Formula: C22H28N6O5S2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.16
• IUPAC Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCCC3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H28N6O5S2/c1-3-9-33-26-15(14-12-35-22(23)24-14)18(29)25-16-19(30)27-17(21(31)32)13(11-34-20(16)27)10-28(2)7-5-4-6-8-28/h3,12,16,20H,1,4-11H2,2H3,(H3-,23,24,25,29,31,32)/b26-15-/t16?,20-/m0/s1
• InChIKey: UKDAJHNUHNJGEK-OBJGNAKHSA-N
• XLogP: -0.33
• TPSA: 150.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88600777) is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCCC3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UKDAJHNUHNJGEK-OBJGNAKHSA-N. The full InChI is InChI=1S/C22H28N6O5S2/c1-3-9-33-26-15(14-12-35-22(23)24-14)18(29)25-16-19(30)27-17(21(31)32)13(11-34-20(16)27)10-28(2)7-5-4-6-8-28/h3,12,16,20H,1,4-11H2,2H3,(H3-,23,24,25,29,31,32)/b26-15-/t16?,20-/m0/s1.

What are the key properties of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 520.64 g/mol, XLogP of -0.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88600777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).