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

C17H20N6O6S2 — CID 10367354

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

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10367354) has the molecular formula C17H20N6O6S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10367354
• Molecular Formula: C17H20N6O6S2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.09
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C([C@@H]3CCN(C)O3)CSC12)c1csc(N)n1
• InChI: InChI=1S/C17H20N6O6S2/c1-22-4-3-9(29-22)7-5-30-15-11(14(25)23(15)12(7)16(26)27)20-13(24)10(21-28-2)8-6-31-17(18)19-8/h6,9,11,15H,3-5H2,1-2H3,(H2,18,19)(H,20,24)(H,26,27)/b21-10-/t9-,11?,15?/m0/s1
• InChIKey: NCCPFSSXEAUZME-XLSHIGPNSA-N
• XLogP: -0.55
• TPSA: 159.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	3
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'}

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-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10367354) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C([C@@H]3CCN(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-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NCCPFSSXEAUZME-XLSHIGPNSA-N. The full InChI is InChI=1S/C17H20N6O6S2/c1-22-4-3-9(29-22)7-5-30-15-11(14(25)23(15)12(7)16(26)27)20-13(24)10(21-28-2)8-6-31-17(18)19-8/h6,9,11,15H,3-5H2,1-2H3,(H2,18,19)(H,20,24)(H,26,27)/b21-10-/t9-,11?,15?/m0/s1.

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

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 468.52 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 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-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10367354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).