potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate

C26H20KN3O5S — CID 139769617

IUPACpotassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
SMILESCOC(=O)Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[O-])cs1.[K+]
InChIInChI=1S/C26H21N3O5S.K/c1-33-25(32)28-24-27-21(17-35-24)22(23(30)31)29-34-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-17H,1H3,(H,30,31)(H,27,28,32);/q;+1/p-1
InChIKeyNHBOGRKJSMWYDA-UHFFFAOYSA-M
MW525.63 g/mol
LogP0.79
Rot. Bonds8

About potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate

potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate (PubChem CID 139769617) has the molecular formula C26H20KN3O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate.

Molecular Properties

Compound Namepotassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
PubChem CID139769617
Molecular FormulaC26H20KN3O5S
Molecular Weight525.63 g/mol
Exact Mass525.08
IUPAC Namepotassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
SMILESCOC(=O)Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[O-])cs1.[K+]
InChIInChI=1S/C26H21N3O5S.K/c1-33-25(32)28-24-27-21(17-35-24)22(23(30)31)29-34-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-17H,1H3,(H,30,31)(H,27,28,32);/q;+1/p-1
InChIKeyNHBOGRKJSMWYDA-UHFFFAOYSA-M
XLogP0.79
TPSA112.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 50.79
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

potassium 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate
CID 139769615
(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 7156990
(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 19067212
tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 139839510
2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide
CID 57294159
sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
CID 173374496
(2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide
CID 170453471
ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
CID 14807371
N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
CID 173329336
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
2-(methoxycarbonylamino)-1,3-thiazole-4-carboxylic acid
CID 86670247
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid
CID 19043530

Frequently Asked Questions

What is the IUPAC name of potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate?
The IUPAC name of potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate (CID 139769617) is potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate.
What is the SMILES notation for potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate?
The canonical SMILES for potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate is COC(=O)Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[O-])cs1.[K+].
What is the InChIKey of potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate?
The InChIKey is NHBOGRKJSMWYDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N3O5S.K/c1-33-25(32)28-24-27-21(17-35-24)22(23(30)31)29-34-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-17H,1H3,(H,30,31)(H,27,28,32);/q;+1/p-1.
What are the key properties of potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate?
potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate has a molecular weight of 525.63 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate is sourced from PubChem (CID 139769617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).