5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione

C23H27N3O2S — CID 4184448

IUPAC5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(NCN2C(=O)SC(=Cc3ccc(N(CC)CC)cc3)C2=O)cc1
InChIInChI=1S/C23H27N3O2S/c1-4-17-7-11-19(12-8-17)24-16-26-22(27)21(29-23(26)28)15-18-9-13-20(14-10-18)25(5-2)6-3/h7-15,24H,4-6,16H2,1-3H3
InChIKeyJPZCVPMWJPUDQL-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.20
Rot. Bonds8

About 5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione

5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4184448) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID4184448
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(NCN2C(=O)SC(=Cc3ccc(N(CC)CC)cc3)C2=O)cc1
InChIInChI=1S/C23H27N3O2S/c1-4-17-7-11-19(12-8-17)24-16-26-22(27)21(29-23(26)28)15-18-9-13-20(14-10-18)25(5-2)6-3/h7-15,24H,4-6,16H2,1-3H3
InChIKeyJPZCVPMWJPUDQL-UHFFFAOYSA-N
XLogP5.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.20
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-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2872009
(5Z)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56696500
(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902744
2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1229309
2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126218570
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126357177
propan-2-yl 2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1228022
3-[(4-iodoanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2865413
(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 171978367
2-[(5E)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126182369
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126156654
methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 6076200

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 4184448) is 5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione is CCc1ccc(NCN2C(=O)SC(=Cc3ccc(N(CC)CC)cc3)C2=O)cc1.
What is the InChIKey of 5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JPZCVPMWJPUDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-4-17-7-11-19(12-8-17)24-16-26-22(27)21(29-23(26)28)15-18-9-13-20(14-10-18)25(5-2)6-3/h7-15,24H,4-6,16H2,1-3H3.
What are the key properties of 5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4184448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).