disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H17N5Na2O9S3 — CID 88609838

About disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88609838) has the molecular formula C21H17N5Na2O9S3 and a molecular weight of 625.57 g/mol. Its IUPAC name is disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88609838
• Molecular Formula: C21H17N5Na2O9S3
• Molecular Weight: 625.57 g/mol
• Exact Mass: 625.00
• IUPAC Name: disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC(C(=O)[O-])c3ccsc3)c3csc(N)n3)[C@H]2SC1.[Na+].[Na+]
• InChI: InChI=1S/C21H19N5O9S3.2Na/c1-8(27)34-4-10-6-37-18-13(17(29)26(18)14(10)19(30)31)24-16(28)12(11-7-38-21(22)23-11)25-35-15(20(32)33)9-2-3-36-5-9;;/h2-3,5,7,13,15,18H,4,6H2,1H3,(H2,22,23)(H,24,28)(H,30,31)(H,32,33);;/q;2*+1/p-2/b25-12-;;/t13-,15?,18+;;/m0../s1
• InChIKey: MCPNTPGMJYBKIG-SCSQYTCASA-L
• XLogP: -8.03
• TPSA: 216.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.57
LogP ≤ 5	-8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88609838) is disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC(C(=O)[O-])c3ccsc3)c3csc(N)n3)[C@H]2SC1.[Na+].[Na+].

What is the InChIKey of disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MCPNTPGMJYBKIG-SCSQYTCASA-L. The full InChI is InChI=1S/C21H19N5O9S3.2Na/c1-8(27)34-4-10-6-37-18-13(17(29)26(18)14(10)19(30)31)24-16(28)12(11-7-38-21(22)23-11)25-35-15(20(32)33)9-2-3-36-5-9;;/h2-3,5,7,13,15,18H,4,6H2,1H3,(H2,22,23)(H,24,28)(H,30,31)(H,32,33);;/q;2*+1/p-2/b25-12-;;/t13-,15?,18+;;/m0../s1.

What are the key properties of disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 625.57 g/mol, XLogP of -8.03, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxylato(thiophen-3-yl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88609838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).