(6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H17N5O6S2 — CID 22804036

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22804036) has the molecular formula C15H17N5O6S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22804036
• Molecular Formula: C15H17N5O6S2
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.06
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CNc3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C15H17N5O6S2/c1-6(21)26-3-7-4-27-13-10(12(23)20(13)11(7)14(24)25)19-9(22)2-17-8-5-28-15(16)18-8/h5,10,13,17H,2-4H2,1H3,(H2,16,18)(H,19,22)(H,24,25)/t10-,13-/m1/s1
• InChIKey: MWSWXJKTQWVULL-ZWNOBZJWSA-N
• XLogP: -0.56
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22804036) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CNc3csc(N)n3)[C@H]2SC1.

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

The InChIKey is MWSWXJKTQWVULL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H17N5O6S2/c1-6(21)26-3-7-4-27-13-10(12(23)20(13)11(7)14(24)25)19-9(22)2-17-8-5-28-15(16)18-8/h5,10,13,17H,2-4H2,1H3,(H2,16,18)(H,19,22)(H,24,25)/t10-,13-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of -0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22804036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).