sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H19FN7NaO5S3 — CID 11577974

About sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11577974) has the molecular formula C22H19FN7NaO5S3 and a molecular weight of 599.63 g/mol. Its IUPAC name is sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11577974
• Molecular Formula: C22H19FN7NaO5S3
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.05
• IUPAC Name: sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[n+]1ccc2sc(SC3=C(C(=O)[O-])N4C(=O)[C@@H](/N=C([O-])/C(=N/OCCF)c5csc(N)n5)[C@H]4CC3)nc2c1.[Na+]
• InChI: InChI=1S/C22H20FN7O5S3.Na/c1-29-6-4-13-10(8-29)26-22(37-13)38-14-3-2-12-16(19(32)30(12)17(14)20(33)34)27-18(31)15(28-35-7-5-23)11-9-36-21(24)25-11;/h4,6,8-9,12,16H,2-3,5,7H2,1H3,(H3-,24,25,27,31,33,34);/q;+1/p-1/b28-15+;/t12-,16+;/m1./s1
• InChIKey: SLNVHBHWWDIQPE-QKQWYHPCSA-M
• XLogP: -3.26
• TPSA: 173.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11577974) is sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[n+]1ccc2sc(SC3=C(C(=O)[O-])N4C(=O)[C@@H](/N=C([O-])/C(=N/OCCF)c5csc(N)n5)[C@H]4CC3)nc2c1.[Na+].

What is the InChIKey of sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SLNVHBHWWDIQPE-QKQWYHPCSA-M. The full InChI is InChI=1S/C22H20FN7O5S3.Na/c1-29-6-4-13-10(8-29)26-22(37-13)38-14-3-2-12-16(19(32)30(12)17(14)20(33)34)27-18(31)15(28-35-7-5-23)11-9-36-21(24)25-11;/h4,6,8-9,12,16H,2-3,5,7H2,1H3,(H3-,24,25,27,31,33,34);/q;+1/p-1/b28-15+;/t12-,16+;/m1./s1.

What are the key properties of sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 599.63 g/mol, XLogP of -3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)-1-oxidoethylidene]amino]-3-[(5-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11577974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).