2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine

C29H30N4O4S — CID 173220273

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine
SMILESCN1CCOCC1.Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)cs1
InChIInChI=1S/C24H19N3O3S.C5H11NO/c25-23-26-20(16-31-23)21(22(28)29)27-30-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-6-2-4-7-5-3-6/h1-16H,(H2,25,26)(H,28,29);2-5H2,1H3
InChIKeyISIWWIXRKAXHTL-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.47
Rot. Bonds7

About 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine

2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine (PubChem CID 173220273) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine
PubChem CID173220273
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine
SMILESCN1CCOCC1.Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)cs1
InChIInChI=1S/C24H19N3O3S.C5H11NO/c25-23-26-20(16-31-23)21(22(28)29)27-30-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-6-2-4-7-5-3-6/h1-16H,(H2,25,26)(H,28,29);2-5H2,1H3
InChIKeyISIWWIXRKAXHTL-UHFFFAOYSA-N
XLogP4.47
TPSA110.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.47
H-Bond Donors ≤ 52
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-trityloxyiminoacetic acid
CID 10117176
2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide
CID 85351612
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid
CID 19043530
potassium 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate
CID 139769615
benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate
CID 14807373
sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
CID 173374496
2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid
CID 139714456
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 139734063
N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
CID 173329336
[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173307046
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid
CID 173205685

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine (CID 173220273) is 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine is CN1CCOCC1.Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine?
The InChIKey is ISIWWIXRKAXHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S.C5H11NO/c25-23-26-20(16-31-23)21(22(28)29)27-30-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-6-2-4-7-5-3-6/h1-16H,(H2,25,26)(H,28,29);2-5H2,1H3.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine?
2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine has a molecular weight of 530.65 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine is sourced from PubChem (CID 173220273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).