benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H23N5O5S2 — CID 88703272

About benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88703272) has the molecular formula C29H23N5O5S2 and a molecular weight of 585.67 g/mol. Its IUPAC name is benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88703272
• Molecular Formula: C29H23N5O5S2
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.11
• IUPAC Name: benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3cnc(NC(=O)c4ccccn4)s3)CS(=O)C12
• InChI: InChI=1S/C29H23N5O5S2/c30-22-26(36)34-23(28(37)39-24(17-9-3-1-4-10-17)18-11-5-2-6-12-18)19(16-41(38)27(22)34)21-15-32-29(40-21)33-25(35)20-13-7-8-14-31-20/h1-15,22,24,27H,16,30H2,(H,32,33,35)
• InChIKey: OFPMVXHEILAWRD-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88703272) is benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3cnc(NC(=O)c4ccccn4)s3)CS(=O)C12.

What is the InChIKey of benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OFPMVXHEILAWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O5S2/c30-22-26(36)34-23(28(37)39-24(17-9-3-1-4-10-17)18-11-5-2-6-12-18)19(16-41(38)27(22)34)21-15-32-29(40-21)33-25(35)20-13-7-8-14-31-20/h1-15,22,24,27H,16,30H2,(H,32,33,35).

What are the key properties of benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 585.67 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-amino-5,8-dioxo-3-[2-(pyridine-2-carbonylamino)-1,3-thiazol-5-yl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88703272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).