(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid

C24H19N3O2S2 — CID 19043530

IUPAC(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid
SMILESNc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)S)cs1
InChIInChI=1S/C24H19N3O2S2/c25-23-26-20(16-31-23)21(22(28)30)27-29-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H2,25,26)(H,28,30)/b27-21-
InChIKeyDFQTUGUTRWQZJO-MEFGMAGPSA-N
MW445.57 g/mol
LogP4.89
Rot. Bonds7

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid (PubChem CID 19043530) has the molecular formula C24H19N3O2S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid.

Molecular Properties

Compound Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid
PubChem CID19043530
Molecular FormulaC24H19N3O2S2
Molecular Weight445.57 g/mol
Exact Mass445.09
IUPAC Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid
SMILESNc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)S)cs1
InChIInChI=1S/C24H19N3O2S2/c25-23-26-20(16-31-23)21(22(28)30)27-29-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H2,25,26)(H,28,30)/b27-21-
InChIKeyDFQTUGUTRWQZJO-MEFGMAGPSA-N
XLogP4.89
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.89
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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
potassium 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate
CID 139769615
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-methoxyiminoethanethioic S-acid;benzene
CID 174852867
2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;4-methylmorpholine
CID 173220273
benzotriazol-1-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate
CID 14807373
2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide
CID 57294159
[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
sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
CID 173374496
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 139734063
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
CID 54129320
methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate
CID 59541610

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid?
The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid (CID 19043530) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid.
What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid?
The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid is Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)S)cs1.
What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid?
The InChIKey is DFQTUGUTRWQZJO-MEFGMAGPSA-N. The full InChI is InChI=1S/C24H19N3O2S2/c25-23-26-20(16-31-23)21(22(28)30)27-29-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H2,25,26)(H,28,30)/b27-21-.
What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid?
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid has a molecular weight of 445.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid is sourced from PubChem (CID 19043530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).