(6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N6O4S2 — CID 54534470

About (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54534470) has the molecular formula C18H18N6O4S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54534470
• Molecular Formula: C18H18N6O4S2
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.08
• IUPAC Name: (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(NCc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CS[C@@H]12
• InChI: InChI=1S/C18H18N6O4S2/c25-14-12(22-17(28)19-6-10-4-2-1-3-5-10)15-24(14)13(16(26)27)11(7-29-15)8-30-18-20-9-21-23-18/h1-5,9,12,15H,6-8H2,(H,26,27)(H2,19,22,28)(H,20,21,23)/t12?,15-/m0/s1
• InChIKey: YYUNNZAKLYKACS-CVRLYYSRSA-N
• XLogP: 1.02
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54534470) is (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(NCc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CS[C@@H]12.

What is the InChIKey of (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YYUNNZAKLYKACS-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H18N6O4S2/c25-14-12(22-17(28)19-6-10-4-2-1-3-5-10)15-24(14)13(16(26)27)11(7-29-15)8-30-18-20-9-21-23-18/h1-5,9,12,15H,6-8H2,(H,26,27)(H2,19,22,28)(H,20,21,23)/t12?,15-/m0/s1.

What are the key properties of (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 446.51 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54534470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).