7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H22N6O6S2 — CID 10435364

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10435364) has the molecular formula C18H22N6O6S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10435364
• Molecular Formula: C18H22N6O6S2
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.10
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C([C@@H]3CC[N+](C)(C)O3)CSC12)c1csc(N)n1
• InChI: InChI=1S/C18H22N6O6S2/c1-24(2)5-4-10(30-24)8-6-31-16-12(15(26)23(16)13(8)17(27)28)21-14(25)11(22-29-3)9-7-32-18(19)20-9/h7,10,12,16H,4-6H2,1-3H3,(H3-,19,20,21,25,27,28)/b22-11-/t10-,12?,16?/m0/s1
• InChIKey: YWCNTWKUYLGLBK-GRPFINAMSA-N
• XLogP: -1.74
• TPSA: 159.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10435364) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C([C@@H]3CC[N+](C)(C)O3)CSC12)c1csc(N)n1.

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

The InChIKey is YWCNTWKUYLGLBK-GRPFINAMSA-N. The full InChI is InChI=1S/C18H22N6O6S2/c1-24(2)5-4-10(30-24)8-6-31-16-12(15(26)23(16)13(8)17(27)28)21-14(25)11(22-29-3)9-7-32-18(19)20-9/h7,10,12,16H,4-6H2,1-3H3,(H3-,19,20,21,25,27,28)/b22-11-/t10-,12?,16?/m0/s1.

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

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 482.54 g/mol, XLogP of -1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10435364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).