(6R,7R)-3-(acetyloxymethyl)-7-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H18ClN3O10S — CID 98221363

About (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 98221363) has the molecular formula C22H18ClN3O10S and a molecular weight of 551.92 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]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-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 98221363
• Molecular Formula: C22H18ClN3O10S
• Molecular Weight: 551.92 g/mol
• Exact Mass: 551.04
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]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)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2SC1
• InChI: InChI=1S/C22H18ClN3O10S/c1-10(27)34-7-11-9-37-21-17(20(29)25(21)18(11)22(30)31)24-19(28)16-5-3-13(36-16)8-35-15-4-2-12(26(32)33)6-14(15)23/h2-6,17,21H,7-9H2,1H3,(H,24,28)(H,30,31)/t17-,21-/m1/s1
• InChIKey: VRVZBIPNUFPMAH-DYESRHJHSA-N
• XLogP: 2.34
• TPSA: 178.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.92
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]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-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 98221363) is (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]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-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]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-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]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)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VRVZBIPNUFPMAH-DYESRHJHSA-N. The full InChI is InChI=1S/C22H18ClN3O10S/c1-10(27)34-7-11-9-37-21-17(20(29)25(21)18(11)22(30)31)24-19(28)16-5-3-13(36-16)8-35-15-4-2-12(26(32)33)6-14(15)23/h2-6,17,21H,7-9H2,1H3,(H,24,28)(H,30,31)/t17-,21-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 551.92 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 98221363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).