sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H17N4NaO6S2 — CID 88702178

About sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88702178) has the molecular formula C16H17N4NaO6S2 and a molecular weight of 448.46 g/mol. Its IUPAC name is sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88702178
• Molecular Formula: C16H17N4NaO6S2
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.05
• IUPAC Name: sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CNc1nc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)cs1.[Na+]
• InChI: InChI=1S/C16H18N4O6S2.Na/c1-7(21)26-4-8-5-27-14-11(13(23)20(14)12(8)15(24)25)19-10(22)3-9-6-28-16(17-2)18-9;/h6,11,14H,3-5H2,1-2H3,(H,17,18)(H,19,22)(H,24,25);/q;+1/p-1/t11?,14-;/m0./s1
• InChIKey: AIYCYJOIJKSYQA-WKRKBMNRSA-M
• XLogP: -4.30
• TPSA: 140.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	-4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88702178) is sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CNc1nc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)cs1.[Na+].

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

The InChIKey is AIYCYJOIJKSYQA-WKRKBMNRSA-M. The full InChI is InChI=1S/C16H18N4O6S2.Na/c1-7(21)26-4-8-5-27-14-11(13(23)20(14)12(8)15(24)25)19-10(22)3-9-6-28-16(17-2)18-9;/h6,11,14H,3-5H2,1-2H3,(H,17,18)(H,19,22)(H,24,25);/q;+1/p-1/t11?,14-;/m0./s1.

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

sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 448.46 g/mol, XLogP of -4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88702178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).