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

C27H25N9O11S2 — CID 18609608

About (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18609608) has the molecular formula C27H25N9O11S2 and a molecular weight of 715.68 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 18609608
• Molecular Formula: C27H25N9O11S2
• Molecular Weight: 715.68 g/mol
• Exact Mass: 715.11
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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)CO/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/C27H25N9O11S2/c1-11(37)46-17-5-4-13(6-18(17)47-12(2)38)16(39)8-45-32-19(15-7-44-26(28)29-15)22(40)30-20-23(41)36-21(25(42)43)14(9-48-24(20)36)10-49-27-31-33-34-35(27)3/h4-7,20,24H,8-10H2,1-3H3,(H2,28,29)(H,30,40)(H,42,43)/b32-19-/t20-,24+/m1/s1
• InChIKey: HPRLOSXUIMLQEM-PLFXEFAQSA-N
• XLogP: -0.23
• TPSA: 273.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.68
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18609608) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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)CO/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-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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 HPRLOSXUIMLQEM-PLFXEFAQSA-N. The full InChI is InChI=1S/C27H25N9O11S2/c1-11(37)46-17-5-4-13(6-18(17)47-12(2)38)16(39)8-45-32-19(15-7-44-26(28)29-15)22(40)30-20-23(41)36-21(25(42)43)14(9-48-24(20)36)10-49-27-31-33-34-35(27)3/h4-7,20,24H,8-10H2,1-3H3,(H2,28,29)(H,30,40)(H,42,43)/b32-19-/t20-,24+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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 715.68 g/mol, XLogP of -0.23, 13 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-[2-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]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 18609608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).