(5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H19ClN2O3S — CID 1206945

IUPAC(5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2/SC(=O)N(CCOc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-22(2)16-7-3-14(4-8-16)13-18-19(24)23(20(25)27-18)11-12-26-17-9-5-15(21)6-10-17/h3-10,13H,11-12H2,1-2H3/b18-13+
InChIKeyGKDRGXJVNWCCNG-QGOAFFKASA-N
MW402.90 g/mol
LogP4.52
Rot. Bonds6

About (5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1206945) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is (5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1206945
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name(5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2/SC(=O)N(CCOc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-22(2)16-7-3-14(4-8-16)13-18-19(24)23(20(25)27-18)11-12-26-17-9-5-15(21)6-10-17/h3-10,13H,11-12H2,1-2H3/b18-13+
InChIKeyGKDRGXJVNWCCNG-QGOAFFKASA-N
XLogP4.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.52
H-Bond Donors ≤ 50
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

(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126077759
5-[(4-chlorophenyl)methylidene]-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 3356664
(5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2317784
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2929513
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
(5E)-5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198674
5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904215
3-[(4-chlorophenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4070946
1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde
CID 144722072
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1499332
(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90234725

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 1206945) is (5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(/C=C2/SC(=O)N(CCOc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GKDRGXJVNWCCNG-QGOAFFKASA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-22(2)16-7-3-14(4-8-16)13-18-19(24)23(20(25)27-18)11-12-26-17-9-5-15(21)6-10-17/h3-10,13H,11-12H2,1-2H3/b18-13+.
What are the key properties of (5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 402.90 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1206945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).