(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C21H19FINO4S — CID 126024439

IUPAC(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C21H19FINO4S/c1-12(2)24-20(25)18(29-21(24)26)10-13-8-16(23)19(17(9-13)27-3)28-11-14-6-4-5-7-15(14)22/h4-10,12H,11H2,1-3H3/b18-10+
InChIKeyQWPVEYQMSBZXNE-VCHYOVAHSA-N
MW527.36 g/mol
LogP5.46
Rot. Bonds6

About (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126024439) has the molecular formula C21H19FINO4S and a molecular weight of 527.36 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID126024439
Molecular FormulaC21H19FINO4S
Molecular Weight527.36 g/mol
Exact Mass527.01
IUPAC Name(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C21H19FINO4S/c1-12(2)24-20(25)18(29-21(24)26)10-13-8-16(23)19(17(9-13)27-3)28-11-14-6-4-5-7-15(14)22/h4-10,12H,11H2,1-3H3/b18-10+
InChIKeyQWPVEYQMSBZXNE-VCHYOVAHSA-N
XLogP5.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.36
LogP ≤ 55.46
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

(5E)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029398
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126211240
ethyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017685
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871523
methyl (2S)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126099629
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126026448
4-[[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126029484
(5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126016411
N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126355017
(5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871565
5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 1235539
methyl (2R)-2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126104983

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126024439) is (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(I)c1OCc1ccccc1F.
What is the InChIKey of (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is QWPVEYQMSBZXNE-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19FINO4S/c1-12(2)24-20(25)18(29-21(24)26)10-13-8-16(23)19(17(9-13)27-3)28-11-14-6-4-5-7-15(14)22/h4-10,12H,11H2,1-3H3/b18-10+.
What are the key properties of (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 527.36 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126024439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).