(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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

C39H33ClN6O6S2 — CID 139674563

About (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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 139674563) has the molecular formula C39H33ClN6O6S2 and a molecular weight of 781.32 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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: 139674563
• Molecular Formula: C39H33ClN6O6S2
• Molecular Weight: 781.32 g/mol
• Exact Mass: 780.16
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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: COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)/C(=N\O)c4nsc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
• InChI: InChI=1S/C39H33ClN6O6S2/c1-51-29-19-17-24(18-20-29)22-52-37(49)32-25(21-40)23-53-36-31(35(48)46(32)36)41-34(47)30(44-50)33-42-38(54-45-33)43-39(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,31,36,50H,21-23H2,1H3,(H,41,47)(H,42,43,45)/b44-30-/t31-,36-/m1/s1
• InChIKey: CCUSKYUPPCSKMO-XFJFMHRGSA-N
• XLogP: 5.77
• TPSA: 155.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.32
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
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': 'oxime_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-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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 139674563) is (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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 COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)/C(=N\O)c4nsc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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 CCUSKYUPPCSKMO-XFJFMHRGSA-N. The full InChI is InChI=1S/C39H33ClN6O6S2/c1-51-29-19-17-24(18-20-29)22-52-37(49)32-25(21-40)23-53-36-31(35(48)46(32)36)41-34(47)30(44-50)33-42-38(54-45-33)43-39(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,31,36,50H,21-23H2,1H3,(H,41,47)(H,42,43,45)/b44-30-/t31-,36-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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 781.32 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-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 139674563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).