(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

C16H16N5O9S2- — CID 140883364

About (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (PubChem CID 140883364) has the molecular formula C16H16N5O9S2- and a molecular weight of 486.46 g/mol. Its IUPAC name is (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

Molecular Properties

• Compound Name: (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• PubChem CID: 140883364
• Molecular Formula: C16H16N5O9S2-
• Molecular Weight: 486.46 g/mol
• Exact Mass: 486.04
• IUPAC Name: (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C[C@@H]1CC(=O)O[C@@]12C(=O)[O-])c1csc(N)n1
• InChI: InChI=1S/C16H17N5O9S2/c1-2-29-20-9(7-4-31-15(17)18-7)11(23)19-10-12(24)21-13(10)32(27,28)5-6-3-8(22)30-16(6,21)14(25)26/h4,6,10,13H,2-3,5H2,1H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t6-,10+,13+,16+/m0/s1
• InChIKey: KIGRYZQAFXNINV-RRNSYEGLSA-M
• XLogP: -3.44
• TPSA: 210.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The IUPAC name of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (CID 140883364) is (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

What is the SMILES notation for (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The canonical SMILES for (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C[C@@H]1CC(=O)O[C@@]12C(=O)[O-])c1csc(N)n1.

What is the InChIKey of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The InChIKey is KIGRYZQAFXNINV-RRNSYEGLSA-M. The full InChI is InChI=1S/C16H17N5O9S2/c1-2-29-20-9(7-4-31-15(17)18-7)11(23)19-10-12(24)21-13(10)32(27,28)5-6-3-8(22)30-16(6,21)14(25)26/h4,6,10,13H,2-3,5H2,1H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t6-,10+,13+,16+/m0/s1.

What are the key properties of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate has a molecular weight of 486.46 g/mol, XLogP of -3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is sourced from PubChem (CID 140883364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).