2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate

C30H25N7O10S3 — CID 135485881

About 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate

2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate (PubChem CID 135485881) has the molecular formula C30H25N7O10S3 and a molecular weight of 739.77 g/mol. Its IUPAC name is 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate
• PubChem CID: 135485881
• Molecular Formula: C30H25N7O10S3
• Molecular Weight: 739.77 g/mol
• Exact Mass: 739.08
• IUPAC Name: 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate
• SMILES: Nc1nc(/C(=N/OCc2cc(-c3ccc(O)c(O)c3)no2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CC(=O)[O-])cc4)CS[C@H]23)cs1
• InChI: InChI=1S/C30H25N7O10S3/c31-30-32-19(13-50-30)23(35-46-10-16-8-18(34-47-16)14-1-2-20(38)21(39)7-14)26(42)33-24-27(43)37-25(29(44)45)15(12-49-28(24)37)11-48-17-3-5-36(6-4-17)9-22(40)41/h1-8,13,24,28H,9-12H2,(H6-,31,32,33,34,35,38,39,40,41,42,44,45)/t24-,28-/m1/s1
• InChIKey: PDHPXKMAUZTYFH-UFHPHHKVSA-N
• XLogP: 0.28
• TPSA: 257.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.77
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	5
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate?

The IUPAC name of 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate (CID 135485881) is 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate.

What is the SMILES notation for 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate?

The canonical SMILES for 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate is Nc1nc(/C(=N/OCc2cc(-c3ccc(O)c(O)c3)no2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CC(=O)[O-])cc4)CS[C@H]23)cs1.

What is the InChIKey of 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate?

The InChIKey is PDHPXKMAUZTYFH-UFHPHHKVSA-N. The full InChI is InChI=1S/C30H25N7O10S3/c31-30-32-19(13-50-30)23(35-46-10-16-8-18(34-47-16)14-1-2-20(38)21(39)7-14)26(42)33-24-27(43)37-25(29(44)45)15(12-49-28(24)37)11-48-17-3-5-36(6-4-17)9-22(40)41/h1-8,13,24,28H,9-12H2,(H6-,31,32,33,34,35,38,39,40,41,42,44,45)/t24-,28-/m1/s1.

What are the key properties of 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate?

2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate has a molecular weight of 739.77 g/mol, XLogP of 0.28, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 135485881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).