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

C19H17N3O5S2 — CID 14349728

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

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14349728) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14349728
• Molecular Formula: C19H17N3O5S2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.06
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-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](Nc3nc(-c4ccccc4)cs3)[C@H]2SC1
• InChI: InChI=1S/C19H17N3O5S2/c1-10(23)27-7-12-8-28-17-14(16(24)22(17)15(12)18(25)26)21-19-20-13(9-29-19)11-5-3-2-4-6-11/h2-6,9,14,17H,7-8H2,1H3,(H,20,21)(H,25,26)/t14-,17-/m1/s1
• InChIKey: SUHKVRGCXHQKPQ-RHSMWYFYSA-N
• XLogP: 2.41
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14349728) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-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](Nc3nc(-c4ccccc4)cs3)[C@H]2SC1.

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

The InChIKey is SUHKVRGCXHQKPQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H17N3O5S2/c1-10(23)27-7-12-8-28-17-14(16(24)22(17)15(12)18(25)26)21-19-20-13(9-29-19)11-5-3-2-4-6-11/h2-6,9,14,17H,7-8H2,1H3,(H,20,21)(H,25,26)/t14-,17-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 431.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14349728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).