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

C19H18N5NaO7S2 — CID 88738705

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

sodium (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88738705) has the molecular formula C19H18N5NaO7S2 and a molecular weight of 515.51 g/mol. Its IUPAC name is sodium (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)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-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88738705
• Molecular Formula: C19H18N5NaO7S2
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.05
• IUPAC Name: sodium (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=C3C=C(C)ON3)c3csc(N)n3)[C@@H]2SC1.[Na+]
• InChI: InChI=1S/C19H19N5O7S2.Na/c1-7-3-10(23-31-7)12(11-6-33-19(20)21-11)15(26)22-13-16(27)24-14(18(28)29)9(4-30-8(2)25)5-32-17(13)24;/h3,6,13,17,23H,4-5H2,1-2H3,(H2,20,21)(H,22,26)(H,28,29);/q;+1/p-1/t13?,17-;/m0./s1
• InChIKey: QWPHHJQTFAAYLV-LPQWCSLBSA-M
• XLogP: -4.15
• TPSA: 176.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)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-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88738705) is sodium (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)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-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)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-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=C3C=C(C)ON3)c3csc(N)n3)[C@@H]2SC1.[Na+].

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

The InChIKey is QWPHHJQTFAAYLV-LPQWCSLBSA-M. The full InChI is InChI=1S/C19H19N5O7S2.Na/c1-7-3-10(23-31-7)12(11-6-33-19(20)21-11)15(26)22-13-16(27)24-14(18(28)29)9(4-30-8(2)25)5-32-17(13)24;/h3,6,13,17,23H,4-5H2,1-2H3,(H2,20,21)(H,22,26)(H,28,29);/q;+1/p-1/t13?,17-;/m0./s1.

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

sodium (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 515.51 g/mol, XLogP of -4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(5-methyl-1,2-oxazol-3-ylidene)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88738705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).