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

C17H17ClN6O8S2 — CID 54362656

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54362656) has the molecular formula C17H17ClN6O8S2 and a molecular weight of 532.94 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]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-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54362656
• Molecular Formula: C17H17ClN6O8S2
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.02
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]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)C(=NOCC(N)=O)c3nc(N)sc3Cl)[C@H]2SC1
• InChI: InChI=1S/C17H17ClN6O8S2/c1-5(25)31-2-6-4-33-15-10(14(28)24(15)11(6)16(29)30)21-13(27)9(23-32-3-7(19)26)8-12(18)34-17(20)22-8/h10,15H,2-4H2,1H3,(H2,19,26)(H2,20,22)(H,21,27)(H,29,30)/t10-,15-/m1/s1
• InChIKey: UNOSEHRKIPMHBJ-MEBBXXQBSA-N
• XLogP: -1.11
• TPSA: 216.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]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-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54362656) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]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-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]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-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]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)C(=NOCC(N)=O)c3nc(N)sc3Cl)[C@H]2SC1.

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

The InChIKey is UNOSEHRKIPMHBJ-MEBBXXQBSA-N. The full InChI is InChI=1S/C17H17ClN6O8S2/c1-5(25)31-2-6-4-33-15-10(14(28)24(15)11(6)16(29)30)21-13(27)9(23-32-3-7(19)26)8-12(18)34-17(20)22-8/h10,15H,2-4H2,1H3,(H2,19,26)(H2,20,22)(H,21,27)(H,29,30)/t10-,15-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 532.94 g/mol, XLogP of -1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54362656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).