(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H35ClN4O8S2 — CID 172927926

About (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172927926) has the molecular formula C30H35ClN4O8S2 and a molecular weight of 679.22 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172927926
• Molecular Formula: C30H35ClN4O8S2
• Molecular Weight: 679.22 g/mol
• Exact Mass: 678.16
• IUPAC Name: (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CCl)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1
• InChI: InChI=1S/C30H35ClN4O8S2/c1-29(2,3)42-27(39)30(4,5)43-34-22(20-15-45-28(32)33-20)21(36)11-19-24(37)35-23(17(12-31)14-44-25(19)35)26(38)41-13-16-7-9-18(40-6)10-8-16/h7-10,15,19,25H,11-14H2,1-6H3,(H2,32,33)/b34-22-/t19-,25?/m1/s1
• InChIKey: GMIOJSQGWYQZJS-LAOWOJKBSA-N
• XLogP: 4.30
• TPSA: 159.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.22
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172927926) is (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CCl)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GMIOJSQGWYQZJS-LAOWOJKBSA-N. The full InChI is InChI=1S/C30H35ClN4O8S2/c1-29(2,3)42-27(39)30(4,5)43-34-22(20-15-45-28(32)33-20)21(36)11-19-24(37)35-23(17(12-31)14-44-25(19)35)26(38)41-13-16-7-9-18(40-6)10-8-16/h7-10,15,19,25H,11-14H2,1-6H3,(H2,32,33)/b34-22-/t19-,25?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 679.22 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172927926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).