2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid

C25H19F2N3O3S — CID 151880134

IUPAC2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid
SMILESNc1sc(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1C(=NOC(F)F)C(=O)O
InChIInChI=1S/C25H19F2N3O3S/c26-24(27)33-30-20(22(31)32)19-21(28)34-23(29-19)25(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,24H,28H2,(H,31,32)
InChIKeySONMZALDOWQYBG-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.14
Rot. Bonds8

About 2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid

2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid (PubChem CID 151880134) has the molecular formula C25H19F2N3O3S and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid.

Molecular Properties

Compound Name2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid
PubChem CID151880134
Molecular FormulaC25H19F2N3O3S
Molecular Weight479.51 g/mol
Exact Mass479.11
IUPAC Name2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid
SMILESNc1sc(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1C(=NOC(F)F)C(=O)O
InChIInChI=1S/C25H19F2N3O3S/c26-24(27)33-30-20(22(31)32)19-21(28)34-23(29-19)25(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,24H,28H2,(H,31,32)
InChIKeySONMZALDOWQYBG-UHFFFAOYSA-N
XLogP5.14
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid
CID 88508019
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate
CID 59541610
(2,2-difluoro-1,1-diphenylethyl) 2,2,2-trifluoroacetate
CID 71365812
2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 139626864
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]iminoacetic acid
CID 21289891
2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide
CID 85351612
3-ethyl-2-methyl-2-phenylpentanoic acid
CID 158698282
5-amino-2-tert-butyl-1,3-thiazole-4-carboxylic acid
CID 68547853
2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine
CID 173220273
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid
CID 19043530
2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid
CID 54403172

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid?
The IUPAC name of 2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid (CID 151880134) is 2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid.
What is the SMILES notation for 2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid?
The canonical SMILES for 2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid is Nc1sc(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1C(=NOC(F)F)C(=O)O.
What is the InChIKey of 2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid?
The InChIKey is SONMZALDOWQYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3S/c26-24(27)33-30-20(22(31)32)19-21(28)34-23(29-19)25(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,24H,28H2,(H,31,32).
What are the key properties of 2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid?
2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid has a molecular weight of 479.51 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetic acid is sourced from PubChem (CID 151880134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).