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

C31H24N6O3S — CID 88675991

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

benzotriazol-1-yl (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 88675991) has the molecular formula C31H24N6O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is benzotriazol-1-yl (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: benzotriazol-1-yl (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• PubChem CID: 88675991
• Molecular Formula: C31H24N6O3S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.16
• IUPAC Name: benzotriazol-1-yl (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• SMILES: CO/N=C(\C(=O)On1nnc2ccccc21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C31H24N6O3S/c1-39-35-28(29(38)40-37-27-20-12-11-19-25(27)34-36-37)26-21-41-30(32-26)33-31(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21H,1H3,(H,32,33)/b35-28-
• InChIKey: BHRMBGKJVHRNRL-NUDFZHEQSA-N
• XLogP: 5.30
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The IUPAC name of benzotriazol-1-yl (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (CID 88675991) is benzotriazol-1-yl (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for benzotriazol-1-yl (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is CO/N=C(\C(=O)On1nnc2ccccc21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is BHRMBGKJVHRNRL-NUDFZHEQSA-N. The full InChI is InChI=1S/C31H24N6O3S/c1-39-35-28(29(38)40-37-27-20-12-11-19-25(27)34-36-37)26-21-41-30(32-26)33-31(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21H,1H3,(H,32,33)/b35-28-.

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

benzotriazol-1-yl (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 560.64 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 88675991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).