(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C23H20N4O4S3 — CID 122454706

About (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 122454706) has the molecular formula C23H20N4O4S3 and a molecular weight of 512.64 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 122454706
• Molecular Formula: C23H20N4O4S3
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.06
• IUPAC Name: (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3nc(-c4ccncc4)cs3)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C23H20N4O4S3/c28-17(10-14-4-2-1-3-5-14)26-18-19(29)27-12-23(21(30)31,13-33-20(18)27)34-22-25-16(11-32-22)15-6-8-24-9-7-15/h1-9,11,18,20H,10,12-13H2,(H,26,28)(H,30,31)/t18-,20-,23?/m1/s1
• InChIKey: FXXNHFCQEKYQQT-BIGQVAPZSA-N
• XLogP: 2.76
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 122454706) is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3nc(-c4ccncc4)cs3)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is FXXNHFCQEKYQQT-BIGQVAPZSA-N. The full InChI is InChI=1S/C23H20N4O4S3/c28-17(10-14-4-2-1-3-5-14)26-18-19(29)27-12-23(21(30)31,13-33-20(18)27)34-22-25-16(11-32-22)15-6-8-24-9-7-15/h1-9,11,18,20H,10,12-13H2,(H,26,28)(H,30,31)/t18-,20-,23?/m1/s1.

What are the key properties of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 512.64 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 122454706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).