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

C22H21N5O9S2 — CID 22818945

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22818945) has the molecular formula C22H21N5O9S2 and a molecular weight of 563.57 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)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-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22818945
• Molecular Formula: C22H21N5O9S2
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.08
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1cc(=O)c(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)c2cscn2)c[nH]1
• InChI: InChI=1S/C22H21N5O9S2/c1-9(28)36-5-10-6-38-21-16(20(32)27(21)17(10)22(33)34)26-19(31)15(12-7-37-8-24-12)25-18(30)11-4-23-14(35-2)3-13(11)29/h3-4,7-8,15-16,21H,5-6H2,1-2H3,(H,23,29)(H,25,30)(H,26,31)(H,33,34)/t15?,16-,21-/m1/s1
• InChIKey: SMTJSSHJLMCKDK-VWDLYUFVSA-N
• XLogP: -0.39
• TPSA: 197.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)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-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22818945) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)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-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)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-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1cc(=O)c(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)c2cscn2)c[nH]1.

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

The InChIKey is SMTJSSHJLMCKDK-VWDLYUFVSA-N. The full InChI is InChI=1S/C22H21N5O9S2/c1-9(28)36-5-10-6-38-21-16(20(32)27(21)17(10)22(33)34)26-19(31)15(12-7-37-8-24-12)25-18(30)11-4-23-14(35-2)3-13(11)29/h3-4,7-8,15-16,21H,5-6H2,1-2H3,(H,23,29)(H,25,30)(H,26,31)(H,33,34)/t15?,16-,21-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 563.57 g/mol, XLogP of -0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22818945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).