(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H18N6O8S2 — CID 135490488

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135490488) has the molecular formula C23H18N6O8S2 and a molecular weight of 570.57 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135490488
• Molecular Formula: C23H18N6O8S2
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C/c4cc(-c5ccc(O)c(O)c5)no4)CS[C@H]23)cs1
• InChI: InChI=1S/C23H18N6O8S2/c24-23-25-13(8-39-23)16(27-36)19(32)26-17-20(33)29-18(22(34)35)10(7-38-21(17)29)1-3-11-6-12(28-37-11)9-2-4-14(30)15(31)5-9/h1-6,8,17,21,30-31,36H,7H2,(H2,24,25)(H,26,32)(H,34,35)/b3-1+,27-16-/t17-,21-/m1/s1
• InChIKey: NPRCVRVIDILXDU-LYGRFUTLSA-N
• XLogP: 1.42
• TPSA: 224.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135490488) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C/c4cc(-c5ccc(O)c(O)c5)no4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NPRCVRVIDILXDU-LYGRFUTLSA-N. The full InChI is InChI=1S/C23H18N6O8S2/c24-23-25-13(8-39-23)16(27-36)19(32)26-17-20(33)29-18(22(34)35)10(7-38-21(17)29)1-3-11-6-12(28-37-11)9-2-4-14(30)15(31)5-9/h1-6,8,17,21,30-31,36H,7H2,(H2,24,25)(H,26,32)(H,34,35)/b3-1+,27-16-/t17-,21-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 1.42, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135490488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).