(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C₆₉H₉₀BCl₄I₄N₇O₁₇S₄ — CID 172984250

About (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 172984250) has the molecular formula C₆₉H₉₀BCl₄I₄N₇O₁₇S₄ and a molecular weight of 2078.02 g/mol. Its IUPAC name is (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• PubChem CID: 172984250
• Molecular Formula: C₆₉H₉₀BCl₄I₄N₇O₁₇S₄
• Molecular Weight: 2078.02 g/mol
• Exact Mass: 2075.03
• IUPAC Name: (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• SMILES: C.C.C.COc1ccc(COC(=O)C2=C(/C=C/CCl)CSC3[C@H](N)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C/CI)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nc(C)sc4Cl)C(=O)N23)cc1.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)c(Cl)s1.Cl.ICB(I)I
• InChI: InChI=1S/C33H37ClIN3O8S2.C18H19ClN2O4S.C14H19ClN2O5S.CH2BI3.3CH4.ClH/c1-18-36-25(27(34)48-18)24(37-46-33(5,6)31(42)45-32(2,3)4)23(39)15-22-28(40)38-26(20(9-8-14-35)17-47-29(22)38)30(41)44-16-19-10-12-21(43-7)13-11-19;1-24-13-6-4-11(5-7-13)9-25-18(23)15-12(3-2-8-19)10-26-17-14(20)16(22)21(15)17;1-7-16-8(10(15)23-7)9(11(18)19)17-22-14(5,6)12(20)21-13(2,3)4;3-1-2(4)5;;;;/h8-13,22,29H,14-17H2,1-7H3;2-7,14,17H,8-10,20H2,1H3;1-6H3,(H,18,19);1H2;3*1H4;1H/b9-8+,37-24+;3-2+;17-9-;;;;;/t22-,29?;14-,17?;;;;;;/m11....../s1
• InChIKey: IOWMNOQQVPRGFQ-IUPUDNDJSA-N
• XLogP: 16.14
• TPSA: 313.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.02
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The IUPAC name of (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 172984250) is (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

What is the SMILES notation for (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The canonical SMILES for (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is C.C.C.COc1ccc(COC(=O)C2=C(/C=C/CCl)CSC3[C@H](N)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C/CI)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nc(C)sc4Cl)C(=O)N23)cc1.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)c(Cl)s1.Cl.ICB(I)I.

What is the InChIKey of (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The InChIKey is IOWMNOQQVPRGFQ-IUPUDNDJSA-N. The full InChI is InChI=1S/C33H37ClIN3O8S2.C18H19ClN2O4S.C14H19ClN2O5S.CH2BI3.3CH4.ClH/c1-18-36-25(27(34)48-18)24(37-46-33(5,6)31(42)45-32(2,3)4)23(39)15-22-28(40)38-26(20(9-8-14-35)17-47-29(22)38)30(41)44-16-19-10-12-21(43-7)13-11-19;1-24-13-6-4-11(5-7-13)9-25-18(23)15-12(3-2-8-19)10-26-17-14(20)16(22)21(15)17;1-7-16-8(10(15)23-7)9(11(18)19)17-22-14(5,6)12(20)21-13(2,3)4;3-1-2(4)5;;;;/h8-13,22,29H,14-17H2,1-7H3;2-7,14,17H,8-10,20H2,1H3;1-6H3,(H,18,19);1H2;3*1H4;1H/b9-8+,37-24+;3-2+;17-9-;;;;;/t22-,29?;14-,17?;;;;;;/m11....../s1.

What are the key properties of (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 2078.02 g/mol, XLogP of 16.14, 25 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;methane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 172984250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172984250 — identifiers, structure, computed properties (public domain)

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