sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H20N5NaO8S2 — CID 172918143

About sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172918143) has the molecular formula C19H20N5NaO8S2 and a molecular weight of 533.52 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172918143
• Molecular Formula: C19H20N5NaO8S2
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.07
• IUPAC Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([C@@H]3CC[C@@H](C(=O)OC)O3)CS[C@H]12)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C19H21N5O8S2.Na/c1-30-18(29)10-4-3-9(32-10)7-5-33-16-12(15(26)24(16)13(7)17(27)28)22-14(25)11(23-31-2)8-6-34-19(20)21-8;/h6,9-10,12,16H,3-5H2,1-2H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t9-,10-,12+,16+;/m0./s1
• InChIKey: KDFGRBMQIYQIJT-OMMYCINCSA-M
• XLogP: -4.80
• TPSA: 185.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	-4.80
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 sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172918143) is sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([C@@H]3CC[C@@H](C(=O)OC)O3)CS[C@H]12)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KDFGRBMQIYQIJT-OMMYCINCSA-M. The full InChI is InChI=1S/C19H21N5O8S2.Na/c1-30-18(29)10-4-3-9(32-10)7-5-33-16-12(15(26)24(16)13(7)17(27)28)22-14(25)11(23-31-2)8-6-34-19(20)21-8;/h6,9-10,12,16H,3-5H2,1-2H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t9-,10-,12+,16+;/m0./s1.

What are the key properties of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 533.52 g/mol, XLogP of -4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172918143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).