(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H25N9O11S2 — CID 88524473

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88524473) has the molecular formula C28H25N9O11S2 and a molecular weight of 727.69 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88524473
• Molecular Formula: C28H25N9O11S2
• Molecular Weight: 727.69 g/mol
• Exact Mass: 727.11
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Oc1ccc([C@@H](ON=C(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C\c4nnn(C)n4)CS[C@@H]23)c2csc(N)n2)C(=O)O)cc1OC(C)=O
• InChI: InChI=1S/C28H25N9O11S2/c1-11(38)46-16-6-4-13(8-17(16)47-12(2)39)22(27(44)45)48-34-19(15-10-50-28(29)30-15)23(40)31-20-24(41)37-21(26(42)43)14(9-49-25(20)37)5-7-18-32-35-36(3)33-18/h4-8,10,20,22,25H,9H2,1-3H3,(H2,29,30)(H,31,40)(H,42,43)(H,44,45)/b7-5-,34-19?/t20-,22-,25+/m1/s1
• InChIKey: BDBUKEBSCMKIBV-VLDRYQPZSA-N
• XLogP: 0.10
• TPSA: 280.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.69
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88524473) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1ccc([C@@H](ON=C(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C\c4nnn(C)n4)CS[C@@H]23)c2csc(N)n2)C(=O)O)cc1OC(C)=O.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BDBUKEBSCMKIBV-VLDRYQPZSA-N. The full InChI is InChI=1S/C28H25N9O11S2/c1-11(38)46-16-6-4-13(8-17(16)47-12(2)39)22(27(44)45)48-34-19(15-10-50-28(29)30-15)23(40)31-20-24(41)37-21(26(42)43)14(9-49-25(20)37)5-7-18-32-35-36(3)33-18/h4-8,10,20,22,25H,9H2,1-3H3,(H2,29,30)(H,31,40)(H,42,43)(H,44,45)/b7-5-,34-19?/t20-,22-,25+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 727.69 g/mol, XLogP of 0.10, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-diacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(Z)-2-(2-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88524473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).