2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile

C25H19ClN2O3S — CID 126149445

IUPAC2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccccc1C[C@@H]1SC(=O)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H19ClN2O3S/c26-21-11-9-17(10-12-21)15-28-24(29)23(32-25(28)30)13-18-5-3-4-8-22(18)31-16-20-7-2-1-6-19(20)14-27/h1-12,23H,13,15-16H2/t23-/m0/s1
InChIKeyVJHRLICCOALPAI-QHCPKHFHSA-N
MW462.96 g/mol
LogP5.60
Rot. Bonds7

About 2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile

2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126149445) has the molecular formula C25H19ClN2O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile
PubChem CID126149445
Molecular FormulaC25H19ClN2O3S
Molecular Weight462.96 g/mol
Exact Mass462.08
IUPAC Name2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccccc1C[C@@H]1SC(=O)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H19ClN2O3S/c26-21-11-9-17(10-12-21)15-28-24(29)23(32-25(28)30)13-18-5-3-4-8-22(18)31-16-20-7-2-1-6-19(20)14-27/h1-12,23H,13,15-16H2/t23-/m0/s1
InChIKeyVJHRLICCOALPAI-QHCPKHFHSA-N
XLogP5.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126155945
(5S)-3-benzyl-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126148882
(5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150745
(5R)-5-benzyl-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150111
(5S)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126169022
2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile
CID 126146842
(5R)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126146906
(5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153943
(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126168473
(5R)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126169021
2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]benzonitrile
CID 60880021
(5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126147705

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile (CID 126149445) is 2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccccc1C[C@@H]1SC(=O)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is VJHRLICCOALPAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19ClN2O3S/c26-21-11-9-17(10-12-21)15-28-24(29)23(32-25(28)30)13-18-5-3-4-8-22(18)31-16-20-7-2-1-6-19(20)14-27/h1-12,23H,13,15-16H2/t23-/m0/s1.
What are the key properties of 2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile?
2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 462.96 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(5S)-3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126149445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).