benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H24N4O4S2 — CID 57182660

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

benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57182660) has the molecular formula C26H24N4O4S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57182660
• Molecular Formula: C26H24N4O4S2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.12
• IUPAC Name: benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC(=O)Nc1ncc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)C3SC2)s1
• InChI: InChI=1S/C26H24N4O4S2/c1-2-19(31)29-26-28-13-18(36-26)17-14-35-24-20(27)23(32)30(24)21(17)25(33)34-22(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,20,22,24H,2,14,27H2,1H3,(H,28,29,31)
• InChIKey: QDJWBNXNOWWGJG-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57182660) is benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC(=O)Nc1ncc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)C3SC2)s1.

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

The InChIKey is QDJWBNXNOWWGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S2/c1-2-19(31)29-26-28-13-18(36-26)17-14-35-24-20(27)23(32)30(24)21(17)25(33)34-22(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,20,22,24H,2,14,27H2,1H3,(H,28,29,31).

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

benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 520.64 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57182660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).