(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H14N4O5S3 — CID 57030888

About (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57030888) has the molecular formula C17H14N4O5S3 and a molecular weight of 450.52 g/mol. Its IUPAC name is (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57030888
• Molecular Formula: C17H14N4O5S3
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.01
• IUPAC Name: (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(Sc2nncs2)CS[C@H]2[C@H](NC(=O)C(O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C17H14N4O5S3/c22-12(8-4-2-1-3-5-8)13(23)19-10-14(24)21-11(16(25)26)9(6-27-15(10)21)29-17-20-18-7-28-17/h1-5,7,10,12,15,22H,6H2,(H,19,23)(H,25,26)/t10-,12?,15+/m1/s1
• InChIKey: FHGYTWXTDDNUKO-GGYMPCQUSA-N
• XLogP: 1.06
• TPSA: 132.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57030888) is (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(Sc2nncs2)CS[C@H]2[C@H](NC(=O)C(O)c3ccccc3)C(=O)N12.

What is the InChIKey of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FHGYTWXTDDNUKO-GGYMPCQUSA-N. The full InChI is InChI=1S/C17H14N4O5S3/c22-12(8-4-2-1-3-5-8)13(23)19-10-14(24)21-11(16(25)26)9(6-27-15(10)21)29-17-20-18-7-28-17/h1-5,7,10,12,15,22H,6H2,(H,19,23)(H,25,26)/t10-,12?,15+/m1/s1.

What are the key properties of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 450.52 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57030888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).