(6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H17BrCl2N2O5S2 — CID 150148553

About (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 150148553) has the molecular formula C19H17BrCl2N2O5S2 and a molecular weight of 568.30 g/mol. Its IUPAC name is (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 150148553
• Molecular Formula: C19H17BrCl2N2O5S2
• Molecular Weight: 568.30 g/mol
• Exact Mass: 565.91
• IUPAC Name: (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(Br)COC(=O)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1NC(=S)Cc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C19H17BrCl2N2O5S2/c1-8(20)7-29-19(28)15-16(18(26)27)24-13(25)6-14(24)31-17(15)23-12(30)5-9-4-10(21)2-3-11(9)22/h2-4,8,14,17H,5-7H2,1H3,(H,23,30)(H,26,27)/t8?,14-,17?/m1/s1
• InChIKey: FETUDSQWYVRGKH-LZMSQSBZSA-N
• XLogP: 3.75
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.30
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 150148553) is (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(Br)COC(=O)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1NC(=S)Cc1cc(Cl)ccc1Cl.

What is the InChIKey of (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FETUDSQWYVRGKH-LZMSQSBZSA-N. The full InChI is InChI=1S/C19H17BrCl2N2O5S2/c1-8(20)7-29-19(28)15-16(18(26)27)24-13(25)6-14(24)31-17(15)23-12(30)5-9-4-10(21)2-3-11(9)22/h2-4,8,14,17H,5-7H2,1H3,(H,23,30)(H,26,27)/t8?,14-,17?/m1/s1.

What are the key properties of (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 568.30 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 150148553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).