benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate

C30H22N6O3S — CID 14807373

About benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate

benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate (PubChem CID 14807373) has the molecular formula C30H22N6O3S and a molecular weight of 546.61 g/mol. Its IUPAC name is benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate.

Molecular Properties

• Compound Name: benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate
• PubChem CID: 14807373
• Molecular Formula: C30H22N6O3S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.15
• IUPAC Name: benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate
• SMILES: Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)On2nnc3ccccc32)cs1
• InChI: InChI=1S/C30H22N6O3S/c31-29-32-25(20-40-29)27(28(37)38-36-26-19-11-10-18-24(26)33-35-36)34-39-30(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H2,31,32)/b34-27-
• InChIKey: NNXHTALPYXRANA-YLHCSOALSA-N
• XLogP: 4.84
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	4.84
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-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate?

The IUPAC name of benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate (CID 14807373) is benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate.

What is the SMILES notation for benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate?

The canonical SMILES for benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate is Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)On2nnc3ccccc32)cs1.

What is the InChIKey of benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate?

The InChIKey is NNXHTALPYXRANA-YLHCSOALSA-N. The full InChI is InChI=1S/C30H22N6O3S/c31-29-32-25(20-40-29)27(28(37)38-36-26-19-11-10-18-24(26)33-35-36)34-39-30(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H2,31,32)/b34-27-.

What are the key properties of benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate?

benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate has a molecular weight of 546.61 g/mol, XLogP of 4.84, 8 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-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate is sourced from PubChem (CID 14807373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).