1-benzoyloxyethyl 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

C44H35N7O7S3 — CID 139633352

About 1-benzoyloxyethyl 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

1-benzoyloxyethyl 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 139633352) has the molecular formula C44H35N7O7S3 and a molecular weight of 870.01 g/mol. Its IUPAC name is 1-benzoyloxyethyl 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: 1-benzoyloxyethyl 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: 139633352
• Molecular Formula: C44H35N7O7S3
• Molecular Weight: 870.01 g/mol
• Exact Mass: 869.18
• IUPAC Name: 1-benzoyloxyethyl 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: CC(OC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3-c3csc(N)n3)C(=O)N12)OC(=O)c1ccccc1
• InChI: InChI=1S/C44H35N7O7S3/c1-27(56-41(54)28-13-5-2-6-14-28)57-42(55)38-29(21-22-32-25-61-50-49-32)24-59-40-37(39(53)51(38)40)48-36(52)23-46-58-44(30-15-7-3-8-16-30,31-17-9-4-10-18-31)34-20-12-11-19-33(34)35-26-60-43(45)47-35/h2-23,25-27,37,40H,24H2,1H3,(H2,45,47)(H,48,52)/b22-21-,46-23-
• InChIKey: HEOOHCQXJSKILB-JWPLBCSUSA-N
• XLogP: 6.65
• TPSA: 188.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.01
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-benzoyloxyethyl 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 1-benzoyloxyethyl 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 139633352) is 1-benzoyloxyethyl 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 1-benzoyloxyethyl 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 1-benzoyloxyethyl 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 CC(OC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3-c3csc(N)n3)C(=O)N12)OC(=O)c1ccccc1.

What is the InChIKey of 1-benzoyloxyethyl 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 HEOOHCQXJSKILB-JWPLBCSUSA-N. The full InChI is InChI=1S/C44H35N7O7S3/c1-27(56-41(54)28-13-5-2-6-14-28)57-42(55)38-29(21-22-32-25-61-50-49-32)24-59-40-37(39(53)51(38)40)48-36(52)23-46-58-44(30-15-7-3-8-16-30,31-17-9-4-10-18-31)34-20-12-11-19-33(34)35-26-60-43(45)47-35/h2-23,25-27,37,40H,24H2,1H3,(H2,45,47)(H,48,52)/b22-21-,46-23-.

What are the key properties of 1-benzoyloxyethyl 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?

1-benzoyloxyethyl 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 870.01 g/mol, XLogP of 6.65, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyloxyethyl 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 139633352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).