(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C18H18INO4S — CID 126252029

IUPAC(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(I)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC
InChIInChI=1S/C18H18INO4S/c1-4-7-20-17(21)15(25-18(20)22)11-12-9-13(19)16(24-8-5-2)14(10-12)23-6-3/h2,9-11H,4,6-8H2,1,3H3/b15-11+
InChIKeyZWQZJAULIAPAGE-RVDMUPIBSA-N
MW471.32 g/mol
LogP4.15
Rot. Bonds7

About (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126252029) has the molecular formula C18H18INO4S and a molecular weight of 471.32 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID126252029
Molecular FormulaC18H18INO4S
Molecular Weight471.32 g/mol
Exact Mass471.00
IUPAC Name(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(I)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC
InChIInChI=1S/C18H18INO4S/c1-4-7-20-17(21)15(25-18(20)22)11-12-9-13(19)16(24-8-5-2)14(10-12)23-6-3/h2,9-11H,4,6-8H2,1,3H3/b15-11+
InChIKeyZWQZJAULIAPAGE-RVDMUPIBSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258400
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126387552
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139986
methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126108380
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one
CID 126119444
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244615
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067869
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249894
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126148133
(5Z)-3-butyl-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126060164
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126013980
methyl 2-[4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126255495

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126252029) is (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is ZWQZJAULIAPAGE-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H18INO4S/c1-4-7-20-17(21)15(25-18(20)22)11-12-9-13(19)16(24-8-5-2)14(10-12)23-6-3/h2,9-11H,4,6-8H2,1,3H3/b15-11+.
What are the key properties of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 471.32 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126252029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).