(6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17N3O6S4 — CID 54145956

About (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54145956) has the molecular formula C18H17N3O6S4 and a molecular weight of 499.62 g/mol. Its IUPAC name is (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54145956
• Molecular Formula: C18H17N3O6S4
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.00
• IUPAC Name: (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ncc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4cccs4)[C@@H]3SC2)o1
• InChI: InChI=1S/C18H17N3O6S4/c1-9-19-5-12(27-9)29-6-10-7-30-17-14(16(23)21(17)15(10)18(24)25)20-11(22)8-31(26)13-3-2-4-28-13/h2-5,14,17H,6-8H2,1H3,(H,20,22)(H,24,25)/t14?,17-,31?/m0/s1
• InChIKey: OEJXRXUPFGGRGI-GNGJZBCLSA-N
• XLogP: 1.68
• TPSA: 129.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54145956) is (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ncc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4cccs4)[C@@H]3SC2)o1.

What is the InChIKey of (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OEJXRXUPFGGRGI-GNGJZBCLSA-N. The full InChI is InChI=1S/C18H17N3O6S4/c1-9-19-5-12(27-9)29-6-10-7-30-17-14(16(23)21(17)15(10)18(24)25)20-11(22)8-31(26)13-3-2-4-28-13/h2-5,14,17H,6-8H2,1H3,(H,20,22)(H,24,25)/t14?,17-,31?/m0/s1.

What are the key properties of (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 499.62 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54145956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).