(6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

C19H18N4O4S2 — CID 139830518

About (6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

(6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139830518) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• PubChem CID: 139830518
• Molecular Formula: C19H18N4O4S2
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.08
• IUPAC Name: (6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• SMILES: O=C(S)C1=C(Cc2cn[nH]c2)CS[C@@H]2[C@H](NC(=O)[C@@H](O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C19H18N4O4S2/c24-15(11-4-2-1-3-5-11)16(25)22-13-17(26)23-14(19(27)28)12(9-29-18(13)23)6-10-7-20-21-8-10/h1-5,7-8,13,15,18,24H,6,9H2,(H,20,21)(H,22,25)(H,27,28)/t13-,15+,18-/m1/s1
• InChIKey: KYGAVMRACPWBKD-QIIPPGSGSA-N
• XLogP: 0.80
• TPSA: 115.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139830518) is (6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

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

The canonical SMILES for (6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is O=C(S)C1=C(Cc2cn[nH]c2)CS[C@@H]2[C@H](NC(=O)[C@@H](O)c3ccccc3)C(=O)N12.

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

The InChIKey is KYGAVMRACPWBKD-QIIPPGSGSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c24-15(11-4-2-1-3-5-11)16(25)22-13-17(26)23-14(19(27)28)12(9-29-18(13)23)6-10-7-20-21-8-10/h1-5,7-8,13,15,18,24H,6,9H2,(H,20,21)(H,22,25)(H,27,28)/t13-,15+,18-/m1/s1.

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

(6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 430.51 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139830518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).