(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C25H23ClN8O13S2 — CID 153349517

About (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 153349517) has the molecular formula C25H23ClN8O13S2 and a molecular weight of 743.09 g/mol. Its IUPAC name is (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 153349517
• Molecular Formula: C25H23ClN8O13S2
• Molecular Weight: 743.09 g/mol
• Exact Mass: 742.05
• IUPAC Name: (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: Nc1nc(/C(=N/O[C@@H](CO)C(=O)O)C(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)O)(N4CCN(NC(=O)C(=O)c5ccc(O)c(O)c5Cl)C4=O)S[C@H]23)cs1
• InChI: InChI=1S/C25H23ClN8O13S2/c26-12-8(1-2-10(36)16(12)38)15(37)18(40)30-34-4-3-33(24(34)46)25(22(44)45)7-32-19(41)14(20(32)49-25)29-17(39)13(9-6-48-23(27)28-9)31-47-11(5-35)21(42)43/h1-2,6,11,14,20,35-36,38H,3-5,7H2,(H2,27,28)(H,29,39)(H,30,40)(H,42,43)(H,44,45)/b31-13-/t11-,14+,20+,25+/m0/s1
• InChIKey: NRIYUKLKBQBPJY-HWJGWFJVSA-N
• XLogP: -2.21
• TPSA: 314.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.09
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The IUPAC name of (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 153349517) is (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

What is the SMILES notation for (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The canonical SMILES for (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is Nc1nc(/C(=N/O[C@@H](CO)C(=O)O)C(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)O)(N4CCN(NC(=O)C(=O)c5ccc(O)c(O)c5Cl)C4=O)S[C@H]23)cs1.

What is the InChIKey of (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is NRIYUKLKBQBPJY-HWJGWFJVSA-N. The full InChI is InChI=1S/C25H23ClN8O13S2/c26-12-8(1-2-10(36)16(12)38)15(37)18(40)30-34-4-3-33(24(34)46)25(22(44)45)7-32-19(41)14(20(32)49-25)29-17(39)13(9-6-48-23(27)28-9)31-47-11(5-35)21(42)43/h1-2,6,11,14,20,35-36,38H,3-5,7H2,(H2,27,28)(H,29,39)(H,30,40)(H,42,43)(H,44,45)/b31-13-/t11-,14+,20+,25+/m0/s1.

What are the key properties of (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 743.09 g/mol, XLogP of -2.21, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 153349517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).