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

C21H19N8NaO5S3 — CID 139645592

About sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-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-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139645592) has the molecular formula C21H19N8NaO5S3 and a molecular weight of 582.63 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-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-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139645592
• Molecular Formula: C21H19N8NaO5S3
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.05
• IUPAC Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-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(CSc3cc(C)nc4nccn34)CS[C@H]12)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C21H20N8O5S3.Na/c1-9-5-12(28-4-3-23-21(28)24-9)35-6-10-7-36-18-14(17(31)29(18)15(10)19(32)33)26-16(30)13(27-34-2)11-8-37-20(22)25-11;/h3-5,8,14,18H,6-7H2,1-2H3,(H2,22,25)(H,26,30)(H,32,33);/q;+1/p-1/b27-13-;/t14-,18-;/m1./s1
• InChIKey: SRZHNOWJIJIHEL-GZGJPESASA-M
• XLogP: -3.37
• TPSA: 180.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	-3.37
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 sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-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-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139645592) is sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-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-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-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-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-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(CSc3cc(C)nc4nccn34)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-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SRZHNOWJIJIHEL-GZGJPESASA-M. The full InChI is InChI=1S/C21H20N8O5S3.Na/c1-9-5-12(28-4-3-23-21(28)24-9)35-6-10-7-36-18-14(17(31)29(18)15(10)19(32)33)26-16(30)13(27-34-2)11-8-37-20(22)25-11;/h3-5,8,14,18H,6-7H2,1-2H3,(H2,22,25)(H,26,30)(H,32,33);/q;+1/p-1/b27-13-;/t14-,18-;/m1./s1.

What are the key properties of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-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-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 582.63 g/mol, XLogP of -3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 14 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-[(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139645592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).