(6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H13Cl2IN2O3S2 — CID 54546597

About (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54546597) has the molecular formula C16H13Cl2IN2O3S2 and a molecular weight of 543.24 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54546597
• Molecular Formula: C16H13Cl2IN2O3S2
• Molecular Weight: 543.24 g/mol
• Exact Mass: 541.88
• IUPAC Name: (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(CI)CS[C@@H]2[C@H](NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12
• InChI: InChI=1S/C16H13Cl2IN2O3S2/c17-9-1-2-10(18)7(3-9)4-11(25)20-12-14(22)21-13(16(23)24)8(5-19)6-26-15(12)21/h1-3,12,15H,4-6H2,(H,20,25)(H,23,24)/t12-,15-/m1/s1
• InChIKey: ZGYIXSCXBQBCCI-IUODEOHRSA-N
• XLogP: 3.51
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.24
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54546597) is (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CI)CS[C@@H]2[C@H](NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12.

What is the InChIKey of (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZGYIXSCXBQBCCI-IUODEOHRSA-N. The full InChI is InChI=1S/C16H13Cl2IN2O3S2/c17-9-1-2-10(18)7(3-9)4-11(25)20-12-14(22)21-13(16(23)24)8(5-19)6-26-15(12)21/h1-3,12,15H,4-6H2,(H,20,25)(H,23,24)/t12-,15-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 543.24 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54546597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).