benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

C34H30N6O3S — CID 54481835

About benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 54481835) has the molecular formula C34H30N6O3S and a molecular weight of 602.72 g/mol. Its IUPAC name is benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• PubChem CID: 54481835
• Molecular Formula: C34H30N6O3S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.21
• IUPAC Name: benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• SMILES: CCCCON=C(C(=O)On1nnc2ccccc21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C34H30N6O3S/c1-2-3-23-42-38-31(32(41)43-40-30-22-14-13-21-28(30)37-39-40)29-24-44-33(35-29)36-34(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-22,24H,2-3,23H2,1H3,(H,35,36)
• InChIKey: XPNNJGQUAAPNCQ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', '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 benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The IUPAC name of benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (CID 54481835) is benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The canonical SMILES for benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is CCCCON=C(C(=O)On1nnc2ccccc21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The InChIKey is XPNNJGQUAAPNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O3S/c1-2-3-23-42-38-31(32(41)43-40-30-22-14-13-21-28(30)37-39-40)29-24-44-33(35-29)36-34(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-22,24H,2-3,23H2,1H3,(H,35,36).

What are the key properties of benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 602.72 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 2-butoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 54481835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).