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

C27H23BrN4O4S2 — CID 150989969

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

benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-5-yl)acetyl]amino]-4-(bromomethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 150989969) has the molecular formula C27H23BrN4O4S2 and a molecular weight of 611.54 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-5-yl)acetyl]amino]-4-(bromomethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-5-yl)acetyl]amino]-4-(bromomethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 150989969
• Molecular Formula: C27H23BrN4O4S2
• Molecular Weight: 611.54 g/mol
• Exact Mass: 610.03
• IUPAC Name: benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-5-yl)acetyl]amino]-4-(bromomethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cnc(N)s3)[C@H]2SC1=CBr
• InChI: InChI=1S/C27H23BrN4O4S2/c1-15-19(13-28)38-25-21(31-20(33)12-18-14-30-27(29)37-18)24(34)32(25)22(15)26(35)36-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,13-14,21,23,25H,12H2,1H3,(H2,29,30)(H,31,33)/t21?,25-/m1/s1
• InChIKey: LRXHLLMDXQIPNF-UIDYPRJRSA-N
• XLogP: 4.51
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-5-yl)acetyl]amino]-4-(bromomethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 150989969) is benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-5-yl)acetyl]amino]-4-(bromomethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-5-yl)acetyl]amino]-4-(bromomethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cnc(N)s3)[C@H]2SC1=CBr.

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

The InChIKey is LRXHLLMDXQIPNF-UIDYPRJRSA-N. The full InChI is InChI=1S/C27H23BrN4O4S2/c1-15-19(13-28)38-25-21(31-20(33)12-18-14-30-27(29)37-18)24(34)32(25)22(15)26(35)36-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,13-14,21,23,25H,12H2,1H3,(H2,29,30)(H,31,33)/t21?,25-/m1/s1.

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

benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-5-yl)acetyl]amino]-4-(bromomethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 611.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-5-yl)acetyl]amino]-4-(bromomethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 150989969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).