Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

C₁₈H₁₅ClN₄Na₂O₁₀S₂ — CID 172950710

About Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (PubChem CID 172950710) has the molecular formula C₁₈H₁₅ClN₄Na₂O₁₀S₂ and a molecular weight of 592.90 g/mol. Its IUPAC name is disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

Molecular Properties

• Compound Name: Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• PubChem CID: 172950710
• Molecular Formula: C₁₈H₁₅ClN₄Na₂O₁₀S₂
• Molecular Weight: 592.90 g/mol
• Exact Mass: 591.97
• IUPAC Name: disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• SMILES: C[C@@H](O/N=C(\C(=O)C[C@@H]1C(=O)N2[C@@H]1[S@@](=O)C[C@@H]1CC(=O)O[C@@]12C(=O)[O-])c1nc(N)sc1Cl)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H17ClN4O10S2.2Na/c1-5(15(27)28)33-22-10(11-12(19)34-17(20)21-11)8(24)3-7-13(26)23-14(7)35(31)4-6-2-9(25)32-18(6,23)16(29)30;;/h5-7,14H,2-4H2,1H3,(H2,20,21)(H,27,28)(H,29,30);;/q;2*+1/p-2/b22-10+;;/t5-,6+,7-,14-,18-,35+;;/m1../s1
• InChIKey: LBVUWWGWNPNXAL-BAJKDSDCSA-L
• XLogP: -9.24
• TPSA: 221.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.90
LogP ≤ 5	-9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The IUPAC name of Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (CID 172950710) is disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

What is the SMILES notation for Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The canonical SMILES for Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is C[C@@H](O/N=C(\C(=O)C[C@@H]1C(=O)N2[C@@H]1[S@@](=O)C[C@@H]1CC(=O)O[C@@]12C(=O)[O-])c1nc(N)sc1Cl)C(=O)[O-].[Na+].[Na+].

What is the InChIKey of Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The InChIKey is LBVUWWGWNPNXAL-BAJKDSDCSA-L. The full InChI is InChI=1S/C18H17ClN4O10S2.2Na/c1-5(15(27)28)33-22-10(11-12(19)34-17(20)21-11)8(24)3-7-13(26)23-14(7)35(31)4-6-2-9(25)32-18(6,23)16(29)30;;/h5-7,14H,2-4H2,1H3,(H2,20,21)(H,27,28)(H,29,30);;/q;2*+1/p-2/b22-10+;;/t5-,6+,7-,14-,18-,35+;;/m1../s1.

What are the key properties of Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate has a molecular weight of 592.90 g/mol, XLogP of -9.24, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Disodium;(1R,4R,5R,6S,8R)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1R)-1-carboxylatoethoxy]imino-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is sourced from PubChem (CID 172950710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172950710 — identifiers, structure, computed properties (public domain)

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