benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H24N4O5S4 — CID 57183321

About benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57183321) has the molecular formula C30H24N4O5S4 and a molecular weight of 648.81 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57183321
• Molecular Formula: C30H24N4O5S4
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.06
• IUPAC Name: benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1nnc(C(=S)C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)[C@H](O)c4cccs4)[C@H]3SC2)s1
• InChI: InChI=1S/C30H24N4O5S4/c1-16-32-33-27(43-16)25(40)19-15-42-29-21(31-26(36)23(35)20-13-8-14-41-20)28(37)34(29)22(19)30(38)39-24(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,21,23-24,29,35H,15H2,1H3,(H,31,36)/t21-,23-,29-/m1/s1
• InChIKey: PKNXIALMMMKFSU-OHIRSEEMSA-N
• XLogP: 4.35
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57183321) is benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nnc(C(=S)C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)[C@H](O)c4cccs4)[C@H]3SC2)s1.

What is the InChIKey of benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PKNXIALMMMKFSU-OHIRSEEMSA-N. The full InChI is InChI=1S/C30H24N4O5S4/c1-16-32-33-27(43-16)25(40)19-15-42-29-21(31-26(36)23(35)20-13-8-14-41-20)28(37)34(29)22(19)30(38)39-24(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,21,23-24,29,35H,15H2,1H3,(H,31,36)/t21-,23-,29-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 648.81 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-3-(5-methyl-1,3,4-thiadiazole-2-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57183321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).