sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C17H19N4NaO7S2 — CID 88703181

About sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88703181) has the molecular formula C17H19N4NaO7S2 and a molecular weight of 478.48 g/mol. Its IUPAC name is sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 88703181
• Molecular Formula: C17H19N4NaO7S2
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.06
• IUPAC Name: sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(=O)Nc1nc(CC(=O)NC2C(=O)N3CC(COC(C)=O)(C(=O)[O-])CS[C@H]23)cs1.[Na+]
• InChI: InChI=1S/C17H20N4O7S2.Na/c1-8(22)18-16-19-10(4-29-16)3-11(24)20-12-13(25)21-5-17(15(26)27,6-28-9(2)23)7-30-14(12)21;/h4,12,14H,3,5-7H2,1-2H3,(H,20,24)(H,26,27)(H,18,19,22);/q;+1/p-1/t12?,14-,17?;/m1./s1
• InChIKey: LHQPUCABNMQUAQ-UUEBYMHVSA-M
• XLogP: -4.65
• TPSA: 157.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	-4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88703181) is sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)Nc1nc(CC(=O)NC2C(=O)N3CC(COC(C)=O)(C(=O)[O-])CS[C@H]23)cs1.[Na+].

What is the InChIKey of sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is LHQPUCABNMQUAQ-UUEBYMHVSA-M. The full InChI is InChI=1S/C17H20N4O7S2.Na/c1-8(22)18-16-19-10(4-29-16)3-11(24)20-12-13(25)21-5-17(15(26)27,6-28-9(2)23)7-30-14(12)21;/h4,12,14H,3,5-7H2,1-2H3,(H,20,24)(H,26,27)(H,18,19,22);/q;+1/p-1/t12?,14-,17?;/m1./s1.

What are the key properties of sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 478.48 g/mol, XLogP of -4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88703181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).