(6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C16H13Br2N5O6S2 — CID 56613830

About (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 56613830) has the molecular formula C16H13Br2N5O6S2 and a molecular weight of 595.25 g/mol. Its IUPAC name is (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
• PubChem CID: 56613830
• Molecular Formula: C16H13Br2N5O6S2
• Molecular Weight: 595.25 g/mol
• Exact Mass: 592.87
• IUPAC Name: (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)C(C=C(Br)Br)=CS[C@@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C16H13Br2N5O6S2/c1-29-22-9(7-4-31-16(20-7)19-5-24)12(25)21-10-13(26)23-11(15(27)28)6(2-8(17)18)3-30-14(10)23/h2-5,10-11,14H,1H3,(H,21,25)(H,27,28)(H,19,20,24)/t10?,11?,14-/m0/s1
• InChIKey: WXDLXDZPISRMLE-MGULZYLOSA-N
• XLogP: 1.43
• TPSA: 150.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.25
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 56613830) is (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)C(C=C(Br)Br)=CS[C@@H]12)c1csc(NC=O)n1.

What is the InChIKey of (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

The InChIKey is WXDLXDZPISRMLE-MGULZYLOSA-N. The full InChI is InChI=1S/C16H13Br2N5O6S2/c1-29-22-9(7-4-31-16(20-7)19-5-24)12(25)21-10-13(26)23-11(15(27)28)6(2-8(17)18)3-30-14(10)23/h2-5,10-11,14H,1H3,(H,21,25)(H,27,28)(H,19,20,24)/t10?,11?,14-/m0/s1.

What are the key properties of (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?

(6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 595.25 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 56613830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).