5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C44H38N2O2S — CID 139837970

IUPAC5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESC[C@@H](NC(c1ccccc1)c1cccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1)c1ccccc1
InChIInChI=1S/C44H38N2O2S/c1-32(34-19-7-2-8-20-34)45-41(35-21-9-3-10-22-35)36-23-17-18-33(30-36)31-40-42(47)46(43(48)49-40)44(37-24-11-4-12-25-37,38-26-13-5-14-27-38)39-28-15-6-16-29-39/h2-30,32,40-41,45H,31H2,1H3/t32-,40?,41?/m1/s1
InChIKeyFVTMAYXFFZERLZ-KPRLPMLOSA-N
MW658.87 g/mol
LogP9.73
Rot. Bonds11

About 5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 139837970) has the molecular formula C44H38N2O2S and a molecular weight of 658.87 g/mol. Its IUPAC name is 5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID139837970
Molecular FormulaC44H38N2O2S
Molecular Weight658.87 g/mol
Exact Mass658.27
IUPAC Name5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESC[C@@H](NC(c1ccccc1)c1cccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1)c1ccccc1
InChIInChI=1S/C44H38N2O2S/c1-32(34-19-7-2-8-20-34)45-41(35-21-9-3-10-22-35)36-23-17-18-33(30-36)31-40-42(47)46(43(48)49-40)44(37-24-11-4-12-25-37,38-26-13-5-14-27-38)39-28-15-6-16-29-39/h2-30,32,40-41,45H,31H2,1H3/t32-,40?,41?/m1/s1
InChIKeyFVTMAYXFFZERLZ-KPRLPMLOSA-N
XLogP9.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[3-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methanol
CID 131851990
5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione
CID 139837870
5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139837865
5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139837957
5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139837878
5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139838001
5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 23298287
2-imino-5-[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]-1,3-thiazolidin-4-one
CID 172686647
methyl 2-hydroxy-2-[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]acetate
CID 139837903
(5R)-3-phenyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 2463018
5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 139837932
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
CID 18875447

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 139837970) is 5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is C[C@@H](NC(c1ccccc1)c1cccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1)c1ccccc1.
What is the InChIKey of 5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is FVTMAYXFFZERLZ-KPRLPMLOSA-N. The full InChI is InChI=1S/C44H38N2O2S/c1-32(34-19-7-2-8-20-34)45-41(35-21-9-3-10-22-35)36-23-17-18-33(30-36)31-40-42(47)46(43(48)49-40)44(37-24-11-4-12-25-37,38-26-13-5-14-27-38)39-28-15-6-16-29-39/h2-30,32,40-41,45H,31H2,1H3/t32-,40?,41?/m1/s1.
What are the key properties of 5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 658.87 g/mol, XLogP of 9.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139837970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).