(2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C28H25N5O3S — CID 88693634

About (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 88693634) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 88693634
• Molecular Formula: C28H25N5O3S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.17
• IUPAC Name: (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: NC1=NCCC1O/N=C(/C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C28H25N5O3S/c29-25-23(16-17-30-25)36-33-24(26(34)35)22-18-37-27(31-22)32-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,18,23H,16-17H2,(H2,29,30)(H,31,32)(H,34,35)/b33-24+
• InChIKey: ZOYYHWABXHDLGP-IWBSIUBASA-N
• XLogP: 4.48
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 88693634) is (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is NC1=NCCC1O/N=C(/C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is ZOYYHWABXHDLGP-IWBSIUBASA-N. The full InChI is InChI=1S/C28H25N5O3S/c29-25-23(16-17-30-25)36-33-24(26(34)35)22-18-37-27(31-22)32-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,18,23H,16-17H2,(H2,29,30)(H,31,32)(H,34,35)/b33-24+.

What are the key properties of (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

(2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 511.61 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5-amino-3,4-dihydro-2H-pyrrol-4-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 88693634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).