N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

C20H22N4O4S — CID 4892634

IUPACN-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccccc1C=C1SC(=O)N(CCC(=O)NCCCn2ccnc2)C1=O
InChIInChI=1S/C20H22N4O4S/c1-28-16-6-3-2-5-15(16)13-17-19(26)24(20(27)29-17)11-7-18(25)22-8-4-10-23-12-9-21-14-23/h2-3,5-6,9,12-14H,4,7-8,10-11H2,1H3,(H,22,25)
InChIKeyQKZWBBLZMIOBIU-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.52
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4892634) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
PubChem CID4892634
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccccc1C=C1SC(=O)N(CCC(=O)NCCCn2ccnc2)C1=O
InChIInChI=1S/C20H22N4O4S/c1-28-16-6-3-2-5-15(16)13-17-19(26)24(20(27)29-17)11-7-18(25)22-8-4-10-23-12-9-21-14-23/h2-3,5-6,9,12-14H,4,7-8,10-11H2,1H3,(H,22,25)
InChIKeyQKZWBBLZMIOBIU-UHFFFAOYSA-N
XLogP2.52
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide 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

N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 56730769
N-(3-imidazol-1-ylpropyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6237517
N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4898242
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 6225575
3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 4971498
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6225863
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide
CID 6225587
4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide
CID 4973005
N-(3-imidazol-1-ylpropyl)-3-phenothiazin-10-ylpropanamide
CID 35513225
2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride
CID 74895480
(5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione
CID 1416921
2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
CID 16630453

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (CID 4892634) is N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is COc1ccccc1C=C1SC(=O)N(CCC(=O)NCCCn2ccnc2)C1=O.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is QKZWBBLZMIOBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-28-16-6-3-2-5-15(16)13-17-19(26)24(20(27)29-17)11-7-18(25)22-8-4-10-23-12-9-21-14-23/h2-3,5-6,9,12-14H,4,7-8,10-11H2,1H3,(H,22,25).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 414.49 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4892634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).