(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C47H47N6O7S2+ — CID 10724687

About (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10724687) has the molecular formula C47H47N6O7S2+ and a molecular weight of 872.06 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10724687
• Molecular Formula: C47H47N6O7S2+
• Molecular Weight: 872.06 g/mol
• Exact Mass: 871.29
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(/C=C\C3CC[N+](C)(C)O3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C47H46N6O7S2/c1-53(2)27-26-37(60-53)25-22-32-29-61-44-40(43(55)52(44)41(32)45(56)59-28-31-20-23-36(57-3)24-21-31)49-42(54)39(51-58-4)38-30-62-46(48-38)50-47(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-25,30,37,40,44H,26-29H2,1-4H3,(H-,48,49,50,54)/p+1/b25-22-,51-39-/t37?,40-,44-/m1/s1
• InChIKey: GMODAVUMBSEOKV-WDRVALQWSA-O
• XLogP: 6.64
• TPSA: 140.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.06
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10724687) is (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(/C=C\C3CC[N+](C)(C)O3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GMODAVUMBSEOKV-WDRVALQWSA-O. The full InChI is InChI=1S/C47H46N6O7S2/c1-53(2)27-26-37(60-53)25-22-32-29-61-44-40(43(55)52(44)41(32)45(56)59-28-31-20-23-36(57-3)24-21-31)49-42(54)39(51-58-4)38-30-62-46(48-38)50-47(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-25,30,37,40,44H,26-29H2,1-4H3,(H-,48,49,50,54)/p+1/b25-22-,51-39-/t37?,40-,44-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 872.06 g/mol, XLogP of 6.64, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10724687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).