(5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid

C17H17N5O7S2 — CID 139805375

About (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid

(5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid (PubChem CID 139805375) has the molecular formula C17H17N5O7S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid
• PubChem CID: 139805375
• Molecular Formula: C17H17N5O7S2
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.06
• IUPAC Name: (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C3C[C@H](OC(C)=O)[C@@H]3S[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H17N5O7S2/c1-5(23)29-8-3-6-11(16(26)27)22-14(25)10(15(22)31-12(6)8)20-13(24)9(21-28-2)7-4-30-17(18)19-7/h4,8,10,12,15H,3H2,1-2H3,(H2,18,19)(H,20,24)(H,26,27)/b21-9-/t8-,10+,12+,15+/m0/s1
• InChIKey: OCOQQCUPEKIGGZ-UJGZOUQPSA-N
• XLogP: -0.48
• TPSA: 173.51 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	467.49
LogP ≤ 5	-0.48
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 (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid?

The IUPAC name of (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid (CID 139805375) is (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid.

What is the SMILES notation for (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid?

The canonical SMILES for (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C3C[C@H](OC(C)=O)[C@@H]3S[C@H]12)c1csc(N)n1.

What is the InChIKey of (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid?

The InChIKey is OCOQQCUPEKIGGZ-UJGZOUQPSA-N. The full InChI is InChI=1S/C17H17N5O7S2/c1-5(23)29-8-3-6-11(16(26)27)22-14(25)10(15(22)31-12(6)8)20-13(24)9(21-28-2)7-4-30-17(18)19-7/h4,8,10,12,15H,3H2,1-2H3,(H2,18,19)(H,20,24)(H,26,27)/b21-9-/t8-,10+,12+,15+/m0/s1.

What are the key properties of (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid?

(5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid has a molecular weight of 467.49 g/mol, XLogP of -0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,8R,9R)-5-acetyloxy-9-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-10-oxo-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid is sourced from PubChem (CID 139805375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).