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

C22H24ClN3O3S — CID 2872009

IUPAC3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN(CC)c1ccc(C=C2SC(=O)N(CNc3ccc(OC)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-4-25(5-2)17-9-6-15(7-10-17)12-20-21(27)26(22(28)30-20)14-24-16-8-11-19(29-3)18(23)13-16/h6-13,24H,4-5,14H2,1-3H3
InChIKeyGVFZCKAOOZEOAR-UHFFFAOYSA-N
MW445.97 g/mol
LogP5.30
Rot. Bonds8

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

3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2872009) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2872009
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN(CC)c1ccc(C=C2SC(=O)N(CNc3ccc(OC)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-4-25(5-2)17-9-6-15(7-10-17)12-20-21(27)26(22(28)30-20)14-24-16-8-11-19(29-3)18(23)13-16/h6-13,24H,4-5,14H2,1-3H3
InChIKeyGVFZCKAOOZEOAR-UHFFFAOYSA-N
XLogP5.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1205442
5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4184448
N-(3-chloro-4-methoxyphenyl)-2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3989492
3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100820
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(4-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280749
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126075298
(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 45105339
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 3938315
2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126206746
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6036490
2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126277722
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072624

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2872009) is 3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN(CC)c1ccc(C=C2SC(=O)N(CNc3ccc(OC)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GVFZCKAOOZEOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-4-25(5-2)17-9-6-15(7-10-17)12-20-21(27)26(22(28)30-20)14-24-16-8-11-19(29-3)18(23)13-16/h6-13,24H,4-5,14H2,1-3H3.
What are the key properties of 3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 445.97 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2872009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).