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

C22H23N3O3S — CID 6387615

IUPAC3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H23N3O3S/c1-15-4-8-17(9-5-15)23-20(26)12-13-25-21(27)19(29-22(25)28)14-16-6-10-18(11-7-16)24(2)3/h4-11,14H,12-13H2,1-3H3,(H,23,26)/b19-14+
InChIKeyLPXZOERPKDWOOI-XMHGGMMESA-N
MW409.51 g/mol
LogP4.13
Rot. Bonds6

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

3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide (PubChem CID 6387615) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
PubChem CID6387615
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H23N3O3S/c1-15-4-8-17(9-5-15)23-20(26)12-13-25-21(27)19(29-22(25)28)14-16-6-10-18(11-7-16)24(2)3/h4-11,14H,12-13H2,1-3H3,(H,23,26)/b19-14+
InChIKeyLPXZOERPKDWOOI-XMHGGMMESA-N
XLogP4.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.13
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
2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1229309
3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
CID 19260717
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 16631973
N-(4-acetylphenyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2904369
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
N-(4-methoxyphenyl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1360433
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)propanamide
CID 1382951
4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2939196
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769

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-(4-methylphenyl)propanamide?
The IUPAC name of 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide (CID 6387615) is 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide?
The InChIKey is LPXZOERPKDWOOI-XMHGGMMESA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-4-8-17(9-5-15)23-20(26)12-13-25-21(27)19(29-22(25)28)14-16-6-10-18(11-7-16)24(2)3/h4-11,14H,12-13H2,1-3H3,(H,23,26)/b19-14+.
What are the key properties of 3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide?
3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 409.51 g/mol, XLogP of 4.13, 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-(4-methylphenyl)propanamide is sourced from PubChem (CID 6387615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).