[2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate

C25H21N3O3S — CID 57119759

IUPAC[2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate
SMILESCON=CC(=O)Oc1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H21N3O3S/c1-30-26-17-23(29)31-22-18-32-24(27-22)28-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3,(H,27,28)
InChIKeyVXKNVZNGFGCXRP-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.08
Rot. Bonds8

About [2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate

[2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate (PubChem CID 57119759) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate.

Molecular Properties

Compound Name[2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate
PubChem CID57119759
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name[2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate
SMILESCON=CC(=O)Oc1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H21N3O3S/c1-30-26-17-23(29)31-22-18-32-24(27-22)28-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3,(H,27,28)
InChIKeyVXKNVZNGFGCXRP-UHFFFAOYSA-N
XLogP5.08
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate?
The IUPAC name of [2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate (CID 57119759) is [2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate.
What is the SMILES notation for [2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate?
The canonical SMILES for [2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate is CON=CC(=O)Oc1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of [2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate?
The InChIKey is VXKNVZNGFGCXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-30-26-17-23(29)31-22-18-32-24(27-22)28-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3,(H,27,28).
What are the key properties of [2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate?
[2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate has a molecular weight of 443.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tritylamino)-1,3-thiazol-4-yl] 2-methoxyiminoacetate is sourced from PubChem (CID 57119759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).