(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione

C18H12INO4S — CID 124668066

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1Cc1ccc(I)cc1
InChIInChI=1S/C18H12INO4S/c19-13-4-1-11(2-5-13)9-20-17(21)16(25-18(20)22)8-12-3-6-14-15(7-12)24-10-23-14/h1-8H,9-10H2/b16-8+
InChIKeyYCTAFERLMMGGIR-LZYBPNLTSA-N
MW465.27 g/mol
LogP4.26
Rot. Bonds3

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124668066) has the molecular formula C18H12INO4S and a molecular weight of 465.27 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID124668066
Molecular FormulaC18H12INO4S
Molecular Weight465.27 g/mol
Exact Mass464.95
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1Cc1ccc(I)cc1
InChIInChI=1S/C18H12INO4S/c19-13-4-1-11(2-5-13)9-20-17(21)16(25-18(20)22)8-12-3-6-14-15(7-12)24-10-23-14/h1-8H,9-10H2/b16-8+
InChIKeyYCTAFERLMMGGIR-LZYBPNLTSA-N
XLogP4.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.27
LogP ≤ 54.26
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'}

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Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668114
(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6534028
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6123244
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 3649915
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 4645064
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668472
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 56691826

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124668066) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1Cc1ccc(I)cc1.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is YCTAFERLMMGGIR-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H12INO4S/c19-13-4-1-11(2-5-13)9-20-17(21)16(25-18(20)22)8-12-3-6-14-15(7-12)24-10-23-14/h1-8H,9-10H2/b16-8+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 465.27 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).