N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid

C49H48N4O3S — CID 173329336

IUPACN,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
SMILESCCN(CC)CC.O=C(O)/C(=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C43H33N3O3S.C6H15N/c47-40(48)39(46-49-43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)38-31-50-41(44-38)45-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34;1-4-7(5-2)6-3/h1-31H,(H,44,45)(H,47,48);4-6H2,1-3H3/b46-39+;
InChIKeyVNCOOYOSWRJWMZ-JLIJNSFASA-N
MW773.01 g/mol
LogP10.69
Rot. Bonds15

About N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid

N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid (PubChem CID 173329336) has the molecular formula C49H48N4O3S and a molecular weight of 773.01 g/mol. Its IUPAC name is N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
PubChem CID173329336
Molecular FormulaC49H48N4O3S
Molecular Weight773.01 g/mol
Exact Mass772.34
IUPAC NameN,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
SMILESCCN(CC)CC.O=C(O)/C(=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C43H33N3O3S.C6H15N/c47-40(48)39(46-49-43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)38-31-50-41(44-38)45-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34;1-4-7(5-2)6-3/h1-31H,(H,44,45)(H,47,48);4-6H2,1-3H3/b46-39+;
InChIKeyVNCOOYOSWRJWMZ-JLIJNSFASA-N
XLogP10.69
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.01
LogP ≤ 510.69
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'}

Analyze N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid?
The IUPAC name of N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid (CID 173329336) is N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid.
What is the SMILES notation for N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid?
The canonical SMILES for N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid is CCN(CC)CC.O=C(O)/C(=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid?
The InChIKey is VNCOOYOSWRJWMZ-JLIJNSFASA-N. The full InChI is InChI=1S/C43H33N3O3S.C6H15N/c47-40(48)39(46-49-43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)38-31-50-41(44-38)45-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34;1-4-7(5-2)6-3/h1-31H,(H,44,45)(H,47,48);4-6H2,1-3H3/b46-39+;.
What are the key properties of N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid?
N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid has a molecular weight of 773.01 g/mol, XLogP of 10.69, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid is sourced from PubChem (CID 173329336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).