(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H23N9O11S2 — CID 18609601

About (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18609601) has the molecular formula C26H23N9O11S2 and a molecular weight of 701.66 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 18609601
• Molecular Formula: C26H23N9O11S2
• Molecular Weight: 701.66 g/mol
• Exact Mass: 701.10
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Oc1ccc(C(=O)O/N=C(\C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2coc(N)n2)cc1OC(C)=O
• InChI: InChI=1S/C26H23N9O11S2/c1-10(36)44-15-5-4-12(6-16(15)45-11(2)37)24(42)46-31-17(14-7-43-25(27)28-14)20(38)29-18-21(39)35-19(23(40)41)13(8-47-22(18)35)9-48-26-30-32-33-34(26)3/h4-7,18,22H,8-9H2,1-3H3,(H2,27,28)(H,29,38)(H,40,41)/b31-17-/t18-,22+/m1/s1
• InChIKey: NEBOZPWJZPMOCO-VKACIKKYSA-N
• XLogP: -0.28
• TPSA: 273.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.66
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18609601) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1ccc(C(=O)O/N=C(\C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2coc(N)n2)cc1OC(C)=O.

What is the InChIKey of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NEBOZPWJZPMOCO-VKACIKKYSA-N. The full InChI is InChI=1S/C26H23N9O11S2/c1-10(36)44-15-5-4-12(6-16(15)45-11(2)37)24(42)46-31-17(14-7-43-25(27)28-14)20(38)29-18-21(39)35-19(23(40)41)13(8-47-22(18)35)9-48-26-30-32-33-34(26)3/h4-7,18,22H,8-9H2,1-3H3,(H2,27,28)(H,29,38)(H,40,41)/b31-17-/t18-,22+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 701.66 g/mol, XLogP of -0.28, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4-diacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18609601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).