2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C29H24N4O3S — CID 173418297

About 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 173418297) has the molecular formula C29H24N4O3S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 173418297
• Molecular Formula: C29H24N4O3S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.16
• IUPAC Name: 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: N#CC1(CON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CC1
• InChI: InChI=1S/C29H24N4O3S/c30-19-28(16-17-28)20-36-33-25(26(34)35)24-18-37-27(31-24)32-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,18H,16-17,20H2,(H,31,32)(H,34,35)
• InChIKey: AMABUTHLKOOUNT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 107.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 173418297) is 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is N#CC1(CON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CC1.

What is the InChIKey of 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is AMABUTHLKOOUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3S/c30-19-28(16-17-28)20-36-33-25(26(34)35)24-18-37-27(31-24)32-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,18H,16-17,20H2,(H,31,32)(H,34,35).

What are the key properties of 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 508.60 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-cyanocyclopropyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 173418297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).