sodium (1R,4S,5S,8R)-4-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

C25H23N6NaO11S2 — CID 15236504

About sodium (1R,4S,5S,8R)-4-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

sodium (1R,4S,5S,8R)-4-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (PubChem CID 15236504) has the molecular formula C25H23N6NaO11S2 and a molecular weight of 670.61 g/mol. Its IUPAC name is sodium (1R,4S,5S,8R)-4-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• PubChem CID: 15236504
• Molecular Formula: C25H23N6NaO11S2
• Molecular Weight: 670.61 g/mol
• Exact Mass: 670.08
• IUPAC Name: sodium (1R,4S,5S,8R)-4-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• SMILES: CC(C)(O/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)C(=O)OCc1ccc([N+](=O)[O-])cc1.[Na+]
• InChI: InChI=1S/C25H24N6O11S2.Na/c1-24(2,22(37)40-8-11-3-5-12(6-4-11)31(38)39)42-29-17(13-9-44-23(26)27-13)19(33)28-18-14-10-43-15-7-16(32)41-25(15,21(35)36)30(14)20(18)34;/h3-6,9,14-15,18H,7-8,10H2,1-2H3,(H2,26,27)(H,28,33)(H,35,36);/q;+1/p-1/b29-17+;/t14-,15-,18+,25+;/m1./s1
• InChIKey: BCXIDFGRVKVJOO-WDXXTIJBSA-M
• XLogP: -3.92
• TPSA: 245.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.61
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (CID 15236504) is sodium (1R,4S,5S,8R)-4-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is CC(C)(O/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)C(=O)OCc1ccc([N+](=O)[O-])cc1.[Na+].

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

The InChIKey is BCXIDFGRVKVJOO-WDXXTIJBSA-M. The full InChI is InChI=1S/C25H24N6O11S2.Na/c1-24(2,22(37)40-8-11-3-5-12(6-4-11)31(38)39)42-29-17(13-9-44-23(26)27-13)19(33)28-18-14-10-43-15-7-16(32)41-25(15,21(35)36)30(14)20(18)34;/h3-6,9,14-15,18H,7-8,10H2,1-2H3,(H2,26,27)(H,28,33)(H,35,36);/q;+1/p-1/b29-17+;/t14-,15-,18+,25+;/m1./s1.

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

sodium (1R,4S,5S,8R)-4-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate has a molecular weight of 670.61 g/mol, XLogP of -3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (1R,4S,5S,8R)-4-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is sourced from PubChem (CID 15236504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).