N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide

C22H22N2O5S — CID 55997693

IUPACN-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O
InChIInChI=1S/C22H22N2O5S/c1-28-13-14-29-18-10-6-5-9-17(18)20(25)23-11-12-24-21(26)19(30-22(24)27)15-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,23,25)/b19-15+
InChIKeyQSPOORXYRBKSDP-XDJHFCHBSA-N
MW426.49 g/mol
LogP3.18
Rot. Bonds9

About N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide

N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 55997693) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide
PubChem CID55997693
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O
InChIInChI=1S/C22H22N2O5S/c1-28-13-14-29-18-10-6-5-9-17(18)20(25)23-11-12-24-21(26)19(30-22(24)27)15-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,23,25)/b19-15+
InChIKeyQSPOORXYRBKSDP-XDJHFCHBSA-N
XLogP3.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 27614579
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
CID 3469181
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
(5E)-5-benzylidene-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 2318337
(5Z)-5-benzylidene-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 2318336
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide
CID 46488288
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide
CID 26186601
N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-fluorobenzamide
CID 2397564
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide
CID 27845144
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 55451555

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide (CID 55997693) is N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccccc1C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O.
What is the InChIKey of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is QSPOORXYRBKSDP-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-28-13-14-29-18-10-6-5-9-17(18)20(25)23-11-12-24-21(26)19(30-22(24)27)15-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,23,25)/b19-15+.
What are the key properties of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide?
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 426.49 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 55997693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).