3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide

C25H23N3O3S — CID 19260717

IUPAC3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
SMILESCN(C)c1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C25H23N3O3S/c1-27(2)19-12-10-17(11-13-19)16-22-24(30)28(25(31)32-22)15-14-23(29)26-21-9-5-7-18-6-3-4-8-20(18)21/h3-13,16H,14-15H2,1-2H3,(H,26,29)/b22-16+
InChIKeyRGGIYBYNDNBENF-CJLVFECKSA-N
MW445.54 g/mol
LogP4.97
Rot. Bonds6

About 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide

3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 19260717) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
PubChem CID19260717
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
SMILESCN(C)c1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C25H23N3O3S/c1-27(2)19-12-10-17(11-13-19)16-22-24(30)28(25(31)32-22)15-14-23(29)26-21-9-5-7-18-6-3-4-8-20(18)21/h3-13,16H,14-15H2,1-2H3,(H,26,29)/b22-16+
InChIKeyRGGIYBYNDNBENF-CJLVFECKSA-N
XLogP4.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 6198753
3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 4728904
3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 6387615
2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126280001
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide
CID 46924342
2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126358197
2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126363429
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
CID 1383503
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769
N-naphthalen-1-yl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126367216
methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6202980
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 600857

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide (CID 19260717) is 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide is CN(C)c1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3cccc4ccccc34)C2=O)cc1.
What is the InChIKey of 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide?
The InChIKey is RGGIYBYNDNBENF-CJLVFECKSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-27(2)19-12-10-17(11-13-19)16-22-24(30)28(25(31)32-22)15-14-23(29)26-21-9-5-7-18-6-3-4-8-20(18)21/h3-13,16H,14-15H2,1-2H3,(H,26,29)/b22-16+.
What are the key properties of 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide?
3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 445.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 19260717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).