(2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid

C34H32N4O11S — CID 86747079

About (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid

(2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid (PubChem CID 86747079) has the molecular formula C34H32N4O11S and a molecular weight of 704.71 g/mol. Its IUPAC name is (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
• PubChem CID: 86747079
• Molecular Formula: C34H32N4O11S
• Molecular Weight: 704.71 g/mol
• Exact Mass: 704.18
• IUPAC Name: (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
• SMILES: CC(=O)Oc1ccc(C(O/N=C(/C(=O)O)c2nsc(NC(=O)OC(C)(C)C)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OC(C)=O
• InChI: InChI=1S/C34H32N4O11S/c1-19(39)45-24-17-16-23(18-25(24)46-20(2)40)28(31(43)47-27(21-12-8-6-9-13-21)22-14-10-7-11-15-22)49-37-26(30(41)42)29-35-32(50-38-29)36-33(44)48-34(3,4)5/h6-18,27-28H,1-5H3,(H,41,42)(H,35,36,38,44)/b37-26+
• InChIKey: NFRMIRFKUGPFRQ-AVLPFNLUSA-N
• XLogP: 5.62
• TPSA: 201.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.71
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?

The IUPAC name of (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid (CID 86747079) is (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid.

What is the SMILES notation for (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?

The canonical SMILES for (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid is CC(=O)Oc1ccc(C(O/N=C(/C(=O)O)c2nsc(NC(=O)OC(C)(C)C)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OC(C)=O.

What is the InChIKey of (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?

The InChIKey is NFRMIRFKUGPFRQ-AVLPFNLUSA-N. The full InChI is InChI=1S/C34H32N4O11S/c1-19(39)45-24-17-16-23(18-25(24)46-20(2)40)28(31(43)47-27(21-12-8-6-9-13-21)22-14-10-7-11-15-22)49-37-26(30(41)42)29-35-32(50-38-29)36-33(44)48-34(3,4)5/h6-18,27-28H,1-5H3,(H,41,42)(H,35,36,38,44)/b37-26+.

What are the key properties of (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?

(2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid has a molecular weight of 704.71 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid is sourced from PubChem (CID 86747079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).