sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

C15H14N5NaO7S2 — CID 23700634

About sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (PubChem CID 23700634) has the molecular formula C15H14N5NaO7S2 and a molecular weight of 463.43 g/mol. Its IUPAC name is sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

Molecular Properties

• Compound Name: sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• PubChem CID: 23700634
• Molecular Formula: C15H14N5NaO7S2
• Molecular Weight: 463.43 g/mol
• Exact Mass: 463.02
• IUPAC Name: sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1CS[C@@H]1CC(=O)O[C@]12C(=O)[O-])c1csc(N)n1.[Na+]
• InChI: InChI=1S/C15H15N5O7S2.Na/c1-26-19-9(5-3-29-14(16)17-5)11(22)18-10-6-4-28-7-2-8(21)27-15(7,13(24)25)20(6)12(10)23;/h3,6-7,10H,2,4H2,1H3,(H2,16,17)(H,18,22)(H,24,25);/q;+1/p-1/b19-9-;/t6-,7-,10+,15+;/m1./s1
• InChIKey: PVQZAJKKTYHWEX-DSCQEKQFSA-M
• XLogP: -5.72
• TPSA: 176.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.43
LogP ≤ 5	-5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The IUPAC name of sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (CID 23700634) is sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

What is the SMILES notation for sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The canonical SMILES for sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1CS[C@@H]1CC(=O)O[C@]12C(=O)[O-])c1csc(N)n1.[Na+].

What is the InChIKey of sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The InChIKey is PVQZAJKKTYHWEX-DSCQEKQFSA-M. The full InChI is InChI=1S/C15H15N5O7S2.Na/c1-26-19-9(5-3-29-14(16)17-5)11(22)18-10-6-4-28-7-2-8(21)27-15(7,13(24)25)20(6)12(10)23;/h3,6-7,10H,2,4H2,1H3,(H2,16,17)(H,18,22)(H,24,25);/q;+1/p-1/b19-9-;/t6-,7-,10+,15+;/m1./s1.

What are the key properties of sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate has a molecular weight of 463.43 g/mol, XLogP of -5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is sourced from PubChem (CID 23700634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).