8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18N4O5S3 — CID 57296184

About 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57296184) has the molecular formula C19H18N4O5S3 and a molecular weight of 478.58 g/mol. Its IUPAC name is 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57296184
• Molecular Formula: C19H18N4O5S3
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.04
• IUPAC Name: 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)s1
• InChI: InChI=1S/C19H18N4O5S3/c1-2-12(24)22-19-20-7-11(31-19)10-8-30-17-14(16(26)23(17)15(10)18(27)28)21-13(25)6-9-4-3-5-29-9/h3-5,7,14,17H,2,6,8H2,1H3,(H,21,25)(H,27,28)(H,20,22,24)
• InChIKey: FWOOZSWMVUZNAR-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57296184) is 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)s1.

What is the InChIKey of 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FWOOZSWMVUZNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S3/c1-2-12(24)22-19-20-7-11(31-19)10-8-30-17-14(16(26)23(17)15(10)18(27)28)21-13(25)6-9-4-3-5-29-9/h3-5,7,14,17H,2,6,8H2,1H3,(H,21,25)(H,27,28)(H,20,22,24).

What are the key properties of 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 478.58 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57296184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).