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

C28H28N4O4S — CID 85351612

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)cs1
InChIInChI=1S/C24H19N3O3S.C4H9NO/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;1-4(6)5(2)3/h1-16H,(H2,25,26)(H,28,29);1-3H3
InChIKeyREFMDIFPMCINIQ-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.62
Rot. Bonds7

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

2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide (PubChem CID 85351612) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide
PubChem CID85351612
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)cs1
InChIInChI=1S/C24H19N3O3S.C4H9NO/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;1-4(6)5(2)3/h1-16H,(H2,25,26)(H,28,29);1-3H3
InChIKeyREFMDIFPMCINIQ-UHFFFAOYSA-N
XLogP4.62
TPSA118.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.62
H-Bond Donors ≤ 52
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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Related Compounds

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
(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
2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine
CID 173220273
sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
CID 173374496
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
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-benzoyloxyiminoacetic acid
CID 139714456
benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate
CID 14807373
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid
CID 10486171
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid
CID 173205685
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]iminoacetic acid
CID 21289891

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide (CID 85351612) is 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide is CC(=O)N(C)C.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;N,N-dimethylacetamide?
The InChIKey is REFMDIFPMCINIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S.C4H9NO/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;1-4(6)5(2)3/h1-16H,(H2,25,26)(H,28,29);1-3H3.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide?
2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide has a molecular weight of 516.62 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide is sourced from PubChem (CID 85351612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).