methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate

C24H20N4O3S — CID 59541610

IUPACmethyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate
SMILESCOC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nsc(N)n1
InChIInChI=1S/C24H20N4O3S/c1-30-22(29)20(21-26-23(25)32-28-21)27-31-24(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3,(H2,25,26,28)
InChIKeyRDQTZOHEPUNOHT-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.01
Rot. Bonds7

About methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate

methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate (PubChem CID 59541610) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate
PubChem CID59541610
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Namemethyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate
SMILESCOC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nsc(N)n1
InChIInChI=1S/C24H20N4O3S/c1-30-22(29)20(21-26-23(25)32-28-21)27-31-24(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3,(H2,25,26,28)
InChIKeyRDQTZOHEPUNOHT-UHFFFAOYSA-N
XLogP4.01
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid
CID 19043530
(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid
CID 18659168
methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methylidenephosphanylmethylimino)acetate
CID 91610042
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173203815
2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide
CID 85351612
potassium 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate
CID 139769615
benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56949562
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 131737859
ethyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetate
CID 14477682
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14769582
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid
CID 90453676

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate?
The IUPAC name of methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate (CID 59541610) is methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate.
What is the SMILES notation for methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate?
The canonical SMILES for methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate is COC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nsc(N)n1.
What is the InChIKey of methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate?
The InChIKey is RDQTZOHEPUNOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-30-22(29)20(21-26-23(25)32-28-21)27-31-24(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3,(H2,25,26,28).
What are the key properties of methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate?
methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate has a molecular weight of 444.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate is sourced from PubChem (CID 59541610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).