(6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17N5O5S4 — CID 70590709

About (6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70590709) has the molecular formula C18H17N5O5S4 and a molecular weight of 511.63 g/mol. Its IUPAC name is (6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70590709
• Molecular Formula: C18H17N5O5S4
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.01
• IUPAC Name: (6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1
• InChI: InChI=1S/C18H17N5O5S4/c19-10(24)5-12-21-22-18(32-12)31-7-8-6-30-16-13(15(26)23(16)14(8)17(27)28)20-11(25)4-9-2-1-3-29-9/h1-3,13,16H,4-7H2,(H2,19,24)(H,20,25)(H,27,28)/t13?,16-/m1/s1
• InChIKey: UOCQEUWJQUCQQT-FQNRMIAFSA-N
• XLogP: 0.70
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70590709) is (6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-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 (6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1.

What is the InChIKey of (6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UOCQEUWJQUCQQT-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H17N5O5S4/c19-10(24)5-12-21-22-18(32-12)31-7-8-6-30-16-13(15(26)23(16)14(8)17(27)28)20-11(25)4-9-2-1-3-29-9/h1-3,13,16H,4-7H2,(H2,19,24)(H,20,25)(H,27,28)/t13?,16-/m1/s1.

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

(6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 511.63 g/mol, XLogP of 0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70590709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).