disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H20N6Na2O8S2 — CID 14672359

About disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14672359) has the molecular formula C22H20N6Na2O8S2 and a molecular weight of 606.55 g/mol. Its IUPAC name is disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 14672359
• Molecular Formula: C22H20N6Na2O8S2
• Molecular Weight: 606.55 g/mol
• Exact Mass: 606.06
• IUPAC Name: disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(OCc3ccncc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H22N6O8S2.2Na/c1-22(2,20(33)34)36-27-13(11-8-38-21(23)25-11)16(29)26-14-17(30)28-15(19(31)32)12(9-37-18(14)28)35-7-10-3-5-24-6-4-10;;/h3-6,8,14,18H,7,9H2,1-2H3,(H2,23,25)(H,26,29)(H,31,32)(H,33,34);;/q;2*+1/p-2/b27-13-;;/t14-,18-;;/m1../s1
• InChIKey: WKIPUVLLMPDZFN-QCNSTEEZSA-L
• XLogP: -8.04
• TPSA: 212.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	-8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14672359) is disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(OCc3ccncc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WKIPUVLLMPDZFN-QCNSTEEZSA-L. The full InChI is InChI=1S/C22H22N6O8S2.2Na/c1-22(2,20(33)34)36-27-13(11-8-38-21(23)25-11)16(29)26-14-17(30)28-15(19(31)32)12(9-37-18(14)28)35-7-10-3-5-24-6-4-10;;/h3-6,8,14,18H,7,9H2,1-2H3,(H2,23,25)(H,26,29)(H,31,32)(H,33,34);;/q;2*+1/p-2/b27-13-;;/t14-,18-;;/m1../s1.

What are the key properties of disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 606.55 g/mol, XLogP of -8.04, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-4-ylmethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14672359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).