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

C25H18Cl2N6O10S2 — CID 135506951

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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 135506951) has the molecular formula C25H18Cl2N6O10S2 and a molecular weight of 697.49 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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: 135506951
• Molecular Formula: C25H18Cl2N6O10S2
• Molecular Weight: 697.49 g/mol
• Exact Mass: 695.99
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C/c4cc(-c5cc(Cl)c(O)c(O)c5Cl)no4)CS[C@H]23)cs1
• InChI: InChI=1S/C25H18Cl2N6O10S2/c26-11-4-10(15(27)20(37)19(11)36)12-3-9(43-31-12)2-1-8-6-44-23-17(22(39)33(23)18(8)24(40)41)30-21(38)16(32-42-5-14(34)35)13-7-45-25(28)29-13/h1-4,7,17,23,36-37H,5-6H2,(H2,28,29)(H,30,38)(H,34,35)(H,40,41)/b2-1+,32-16-/t17-,23-/m1/s1
• InChIKey: PCYIVELIEPLVBL-LWFAQIIASA-N
• XLogP: 2.36
• TPSA: 251.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.49
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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': '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-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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 135506951) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C/c4cc(-c5cc(Cl)c(O)c(O)c5Cl)no4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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 PCYIVELIEPLVBL-LWFAQIIASA-N. The full InChI is InChI=1S/C25H18Cl2N6O10S2/c26-11-4-10(15(27)20(37)19(11)36)12-3-9(43-31-12)2-1-8-6-44-23-17(22(39)33(23)18(8)24(40)41)30-21(38)16(32-42-5-14(34)35)13-7-45-25(28)29-13/h1-4,7,17,23,36-37H,5-6H2,(H2,28,29)(H,30,38)(H,34,35)(H,40,41)/b2-1+,32-16-/t17-,23-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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 697.49 g/mol, XLogP of 2.36, 10 rotatable bonds, 6 hydrogen bond donors, and 14 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-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-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 135506951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).