(4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H27ClN6O11S2 — CID 88615978

About (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88615978) has the molecular formula C27H27ClN6O11S2 and a molecular weight of 711.13 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88615978
• Molecular Formula: C27H27ClN6O11S2
• Molecular Weight: 711.13 g/mol
• Exact Mass: 710.09
• IUPAC Name: (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)/C(=N/OCC(=O)OC(C)(C)C)c3nc(NC=O)sc3Cl)[C@H]2SC1
• InChI: InChI=1S/C27H27ClN6O11S2/c1-27(2,3)45-16(36)10-44-32-18(17-21(28)47-26(31-17)29-12-35)22(37)30-19-23(38)33-20(15(42-4)11-46-24(19)33)25(39)43-9-13-5-7-14(8-6-13)34(40)41/h5-8,12,19,24H,9-11H2,1-4H3,(H,30,37)(H,29,31,35)/b32-18+/t19?,24-/m1/s1
• InChIKey: ZVKDYQYDIUPZCL-VNYZZJMJSA-N
• XLogP: 2.34
• TPSA: 217.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.13
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88615978) is (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)/C(=N/OCC(=O)OC(C)(C)C)c3nc(NC=O)sc3Cl)[C@H]2SC1.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZVKDYQYDIUPZCL-VNYZZJMJSA-N. The full InChI is InChI=1S/C27H27ClN6O11S2/c1-27(2,3)45-16(36)10-44-32-18(17-21(28)47-26(31-17)29-12-35)22(37)30-19-23(38)33-20(15(42-4)11-46-24(19)33)25(39)43-9-13-5-7-14(8-6-13)34(40)41/h5-8,12,19,24H,9-11H2,1-4H3,(H,30,37)(H,29,31,35)/b32-18+/t19?,24-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 711.13 g/mol, XLogP of 2.34, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88615978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).