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

C19H20N4O4S — CID 56730769

IUPACN-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccccc1/C=C1/SC(=O)N(CC(=O)NCCCn2ccnc2)C1=O
InChIInChI=1S/C19H20N4O4S/c1-27-15-6-3-2-5-14(15)11-16-18(25)23(19(26)28-16)12-17(24)21-7-4-9-22-10-8-20-13-22/h2-3,5-6,8,10-11,13H,4,7,9,12H2,1H3,(H,21,24)/b16-11+
InChIKeyCHBNQJOODLFUPK-LFIBNONCSA-N
MW400.46 g/mol
LogP2.13
Rot. Bonds8

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

N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 56730769) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID56730769
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccccc1/C=C1/SC(=O)N(CC(=O)NCCCn2ccnc2)C1=O
InChIInChI=1S/C19H20N4O4S/c1-27-15-6-3-2-5-14(15)11-16-18(25)23(19(26)28-16)12-17(24)21-7-4-9-22-10-8-20-13-22/h2-3,5-6,8,10-11,13H,4,7,9,12H2,1H3,(H,21,24)/b16-11+
InChIKeyCHBNQJOODLFUPK-LFIBNONCSA-N
XLogP2.13
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.13
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'}

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Related Compounds

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-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4892634
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6225863
N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4898242
3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 4971498
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide
CID 6225587
N-(3-imidazol-1-ylpropyl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 6237218
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 4973485
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6237280
N-butyl-2-[(5Z)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126214237
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 6225575
2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide
CID 126223429

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 56730769) is N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccccc1/C=C1/SC(=O)N(CC(=O)NCCCn2ccnc2)C1=O.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is CHBNQJOODLFUPK-LFIBNONCSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-27-15-6-3-2-5-14(15)11-16-18(25)23(19(26)28-16)12-17(24)21-7-4-9-22-10-8-20-13-22/h2-3,5-6,8,10-11,13H,4,7,9,12H2,1H3,(H,21,24)/b16-11+.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 400.46 g/mol, XLogP of 2.13, 8 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)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 56730769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).