(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C42H37ClN6O6S2 — CID 14326004

About (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14326004) has the molecular formula C42H37ClN6O6S2 and a molecular weight of 821.38 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-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)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 14326004
• Molecular Formula: C42H37ClN6O6S2
• Molecular Weight: 821.38 g/mol
• Exact Mass: 820.19
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-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\CCl)CS[C@H]12)c1nsc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C42H37ClN6O6S2/c1-53-32-22-20-27(21-23-32)25-55-40(52)35-28(13-12-24-43)26-56-39-34(38(51)49(35)39)44-37(50)33(47-54-2)36-45-41(57-48-36)46-42(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-23,34,39H,24-26H2,1-2H3,(H,44,50)(H,45,46,48)/b13-12-,47-33-/t34-,39-/m1/s1
• InChIKey: HOMAEZPZQNCMFX-IVTJDORASA-N
• XLogP: 6.49
• TPSA: 144.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.38
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-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)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14326004) is (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-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)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-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)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-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\CCl)CS[C@H]12)c1nsc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is HOMAEZPZQNCMFX-IVTJDORASA-N. The full InChI is InChI=1S/C42H37ClN6O6S2/c1-53-32-22-20-27(21-23-32)25-55-40(52)35-28(13-12-24-43)26-56-39-34(38(51)49(35)39)44-37(50)33(47-54-2)36-45-41(57-48-36)46-42(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-23,34,39H,24-26H2,1-2H3,(H,44,50)(H,45,46,48)/b13-12-,47-33-/t34-,39-/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 821.38 g/mol, XLogP of 6.49, 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)-3-chloroprop-1-enyl]-7-[[(2Z)-2-methoxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14326004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).