methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate

C24H21NO3S — CID 139757586

IUPACmethyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate
SMILESCOC(=O)C(=C=NSC(c1ccccc1)(c1ccccc1)c1ccccc1)CO
InChIInChI=1S/C24H21NO3S/c1-28-23(27)19(18-26)17-25-29-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,26H,18H2,1H3
InChIKeySKFWHJFIAYUESD-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.39
Rot. Bonds7

About methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate

methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate (PubChem CID 139757586) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate
PubChem CID139757586
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Namemethyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate
SMILESCOC(=O)C(=C=NSC(c1ccccc1)(c1ccccc1)c1ccccc1)CO
InChIInChI=1S/C24H21NO3S/c1-28-23(27)19(18-26)17-25-29-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,26H,18H2,1H3
InChIKeySKFWHJFIAYUESD-UHFFFAOYSA-N
XLogP4.39
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-oxo-3,3-diphenylbutanoate
CID 44668509
methyl 3-fluoro-2-oxo-3,3-diphenylpropanoate
CID 134916444
(2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid
CID 118021485
1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
methyl 2-ethyl-4-phenylbuta-2,3-dienoate
CID 132532448
ethyl 2-methoxyimino-3-tritylsulfanylpropanoate
CID 118021802
2-hydroxy-N-(2-methyl-2-phenylpropyl)acetamide
CID 115140248
[nitrososulfanyl(diphenyl)methyl]benzene;triphenylmethanethiol
CID 159261235
methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
CID 135978831
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl 2-methylsulfinyl-2,2-diphenylacetate
CID 68803988

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate?
The IUPAC name of methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate (CID 139757586) is methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate.
What is the SMILES notation for methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate?
The canonical SMILES for methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate is COC(=O)C(=C=NSC(c1ccccc1)(c1ccccc1)c1ccccc1)CO.
What is the InChIKey of methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate?
The InChIKey is SKFWHJFIAYUESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-28-23(27)19(18-26)17-25-29-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,26H,18H2,1H3.
What are the key properties of methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate?
methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate has a molecular weight of 403.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)-3-tritylsulfanyliminoprop-2-enoate is sourced from PubChem (CID 139757586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).