(2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C20H20ClN5O8S — CID 153349463

About (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 153349463) has the molecular formula C20H20ClN5O8S and a molecular weight of 525.93 g/mol. Its IUPAC name is (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 153349463
• Molecular Formula: C20H20ClN5O8S
• Molecular Weight: 525.93 g/mol
• Exact Mass: 525.07
• IUPAC Name: (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: CC1CN(/N=C/CNC(=O)C(=O)c2ccc(O)c(O)c2Cl)C(=O)N1[C@@H]1C(C(=O)O)SC2CC(=O)N21
• InChI: InChI=1S/C20H20ClN5O8S/c1-8-7-24(20(34)25(8)18-16(19(32)33)35-12-6-11(28)26(12)18)23-5-4-22-17(31)14(29)9-2-3-10(27)15(30)13(9)21/h2-3,5,8,12,16,18,27,30H,4,6-7H2,1H3,(H,22,31)(H,32,33)/b23-5+/t8?,12?,16?,18-/m0/s1
• InChIKey: JAIURAWAVIJBLE-CWISJMRRSA-N
• XLogP: 0.25
• TPSA: 180.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.93
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The IUPAC name of (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 153349463) is (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

What is the SMILES notation for (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The canonical SMILES for (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC1CN(/N=C/CNC(=O)C(=O)c2ccc(O)c(O)c2Cl)C(=O)N1[C@@H]1C(C(=O)O)SC2CC(=O)N21.

What is the InChIKey of (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is JAIURAWAVIJBLE-CWISJMRRSA-N. The full InChI is InChI=1S/C20H20ClN5O8S/c1-8-7-24(20(34)25(8)18-16(19(32)33)35-12-6-11(28)26(12)18)23-5-4-22-17(31)14(29)9-2-3-10(27)15(30)13(9)21/h2-3,5,8,12,16,18,27,30H,4,6-7H2,1H3,(H,22,31)(H,32,33)/b23-5+/t8?,12?,16?,18-/m0/s1.

What are the key properties of (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

(2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 525.93 g/mol, XLogP of 0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(E)-2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 153349463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).