N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide

C26H22N2O3S — CID 87953513

IUPACN-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide
SMILESCCN(Cc1cccc(-c2ccc(/C=C3/SC(=O)NC3=O)cc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C26H22N2O3S/c1-2-28(25(30)21-8-4-3-5-9-21)17-19-7-6-10-22(15-19)20-13-11-18(12-14-20)16-23-24(29)27-26(31)32-23/h3-16H,2,17H2,1H3,(H,27,29,31)/b23-16+
InChIKeyFJEGRJOFXOCJKS-XQNSMLJCSA-N
MW442.54 g/mol
LogP5.34
Rot. Bonds6

About N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide

N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide (PubChem CID 87953513) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide.

Molecular Properties

Compound NameN-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide
PubChem CID87953513
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC NameN-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide
SMILESCCN(Cc1cccc(-c2ccc(/C=C3/SC(=O)NC3=O)cc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C26H22N2O3S/c1-2-28(25(30)21-8-4-3-5-9-21)17-19-7-6-10-22(15-19)20-13-11-18(12-14-20)16-23-24(29)27-26(31)32-23/h3-16H,2,17H2,1H3,(H,27,29,31)/b23-16+
InChIKeyFJEGRJOFXOCJKS-XQNSMLJCSA-N
XLogP5.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide with MolForge

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Related Compounds

N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide
CID 86591260
1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid
CID 173213389
3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid
CID 22341474
5-[[4-(4-ethylphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 141228477
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
(5Z)-5-[[4-(4-phenoxyphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168664662
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 25067903
(5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89494284
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide
CID 10029218
N-benzyl-N-ethyl-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 3734563

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide?
The IUPAC name of N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide (CID 87953513) is N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide.
What is the SMILES notation for N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide?
The canonical SMILES for N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide is CCN(Cc1cccc(-c2ccc(/C=C3/SC(=O)NC3=O)cc2)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide?
The InChIKey is FJEGRJOFXOCJKS-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-2-28(25(30)21-8-4-3-5-9-21)17-19-7-6-10-22(15-19)20-13-11-18(12-14-20)16-23-24(29)27-26(31)32-23/h3-16H,2,17H2,1H3,(H,27,29,31)/b23-16+.
What are the key properties of N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide?
N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide has a molecular weight of 442.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide is sourced from PubChem (CID 87953513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).