benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

C27H25N3O5S2 — CID 70636289

About benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (PubChem CID 70636289) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
• PubChem CID: 70636289
• Molecular Formula: C27H25N3O5S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.12
• IUPAC Name: benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
• SMILES: CC(=O)N(c1nccs1)C1C(=O)N2C=C(C(C)O)C(C(=O)OC(c3ccccc3)c3ccccc3)S[C@H]12
• InChI: InChI=1S/C27H25N3O5S2/c1-16(31)20-15-29-24(33)21(30(17(2)32)27-28-13-14-36-27)25(29)37-23(20)26(34)35-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,21-23,25,31H,1-2H3/t16?,21?,23?,25-/m1/s1
• InChIKey: NJTQUJKXFRYHMP-RZJJGLISSA-N
• XLogP: 3.75
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (CID 70636289) is benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is CC(=O)N(c1nccs1)C1C(=O)N2C=C(C(C)O)C(C(=O)OC(c3ccccc3)c3ccccc3)S[C@H]12.

What is the InChIKey of benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?

The InChIKey is NJTQUJKXFRYHMP-RZJJGLISSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-16(31)20-15-29-24(33)21(30(17(2)32)27-28-13-14-36-27)25(29)37-23(20)26(34)35-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,21-23,25,31H,1-2H3/t16?,21?,23?,25-/m1/s1.

What are the key properties of benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?

benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is sourced from PubChem (CID 70636289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).