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

C15H12N4O3S4 — CID 139780275

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

(6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139780275) has the molecular formula C15H12N4O3S4 and a molecular weight of 424.55 g/mol. Its IUPAC name is (6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

• Compound Name: (6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• PubChem CID: 139780275
• Molecular Formula: C15H12N4O3S4
• Molecular Weight: 424.55 g/mol
• Exact Mass: 423.98
• IUPAC Name: (6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• SMILES: O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)S)=C(c3nncs3)CS[C@H]12
• InChI: InChI=1S/C15H12N4O3S4/c20-9(4-7-2-1-3-24-7)17-10-13(21)19-11(15(22)23)8(5-25-14(10)19)12-18-16-6-26-12/h1-3,6,10,14H,4-5H2,(H,17,20)(H,22,23)/t10-,14-/m1/s1
• InChIKey: HLTKGKQFYCQVSL-QMTHXVAHSA-N
• XLogP: 1.41
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The IUPAC name of (6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139780275) is (6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

What is the SMILES notation for (6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The canonical SMILES for (6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)S)=C(c3nncs3)CS[C@H]12.

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

The InChIKey is HLTKGKQFYCQVSL-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H12N4O3S4/c20-9(4-7-2-1-3-24-7)17-10-13(21)19-11(15(22)23)8(5-25-14(10)19)12-18-16-6-26-12/h1-3,6,10,14H,4-5H2,(H,17,20)(H,22,23)/t10-,14-/m1/s1.

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

(6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 424.55 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139780275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).