methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate

C19H13ClINO5S — CID 126224379

IUPACmethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1I
InChIInChI=1S/C19H13ClINO5S/c1-26-17(23)10-27-15-6-5-11(7-14(15)21)8-16-18(24)22(19(25)28-16)13-4-2-3-12(20)9-13/h2-9H,10H2,1H3/b16-8+
InChIKeySXVDDADWBKJAEY-LZYBPNLTSA-N
MW529.74 g/mol
LogP4.74
Rot. Bonds5

About methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate

methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate (PubChem CID 126224379) has the molecular formula C19H13ClINO5S and a molecular weight of 529.74 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
PubChem CID126224379
Molecular FormulaC19H13ClINO5S
Molecular Weight529.74 g/mol
Exact Mass528.92
IUPAC Namemethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1I
InChIInChI=1S/C19H13ClINO5S/c1-26-17(23)10-27-15-6-5-11(7-14(15)21)8-16-18(24)22(19(25)28-16)13-4-2-3-12(20)9-13/h2-9H,10H2,1H3/b16-8+
InChIKeySXVDDADWBKJAEY-LZYBPNLTSA-N
XLogP4.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.74
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 126221679
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608
ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126217311
(5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126215030
(5E)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126209501
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126218912
methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126223057
methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126347372
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1332240
2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126222877
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215547
(5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126196293

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate (CID 126224379) is methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate is COC(=O)COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1I.
What is the InChIKey of methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate?
The InChIKey is SXVDDADWBKJAEY-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H13ClINO5S/c1-26-17(23)10-27-15-6-5-11(7-14(15)21)8-16-18(24)22(19(25)28-16)13-4-2-3-12(20)9-13/h2-9H,10H2,1H3/b16-8+.
What are the key properties of methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate?
methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate has a molecular weight of 529.74 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126224379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).