(2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C38H31N7O7S3 — CID 139633346

About (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139633346) has the molecular formula C38H31N7O7S3 and a molecular weight of 793.91 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139633346
• Molecular Formula: C38H31N7O7S3
• Molecular Weight: 793.91 g/mol
• Exact Mass: 793.14
• IUPAC Name: (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)COC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3-c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C38H31N7O7S3/c1-50-31(47)19-51-36(49)33-23(16-17-26-21-55-44-43-26)20-53-35-32(34(48)45(33)35)42-30(46)18-40-52-38(24-10-4-2-5-11-24,25-12-6-3-7-13-25)28-15-9-8-14-27(28)29-22-54-37(39)41-29/h2-18,21-22,32,35H,19-20H2,1H3,(H2,39,41)(H,42,46)/b17-16-,40-18-
• InChIKey: UJVIWWLYIDDGFH-OFERQVEDSA-N
• XLogP: 4.62
• TPSA: 188.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.91
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139633346) is (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)COC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3-c3csc(N)n3)C(=O)N12.

What is the InChIKey of (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UJVIWWLYIDDGFH-OFERQVEDSA-N. The full InChI is InChI=1S/C38H31N7O7S3/c1-50-31(47)19-51-36(49)33-23(16-17-26-21-55-44-43-26)20-53-35-32(34(48)45(33)35)42-30(46)18-40-52-38(24-10-4-2-5-11-24,25-12-6-3-7-13-25)28-15-9-8-14-27(28)29-22-54-37(39)41-29/h2-18,21-22,32,35H,19-20H2,1H3,(H2,39,41)(H,42,46)/b17-16-,40-18-.

What are the key properties of (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 793.91 g/mol, XLogP of 4.62, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-oxoethyl) 7-[[(2Z)-2-[[2-(2-amino-1,3-thiazol-4-yl)phenyl]-diphenylmethoxy]iminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139633346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).