2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid

C15H14INO5S — CID 126024477

IUPAC2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid
SMILESCC(C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O
InChIInChI=1S/C15H14INO5S/c1-8(2)17-14(20)12(23-15(17)21)6-9-3-4-11(10(16)5-9)22-7-13(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)/b12-6+
InChIKeyIQLPRKXFHQHVSF-WUXMJOGZSA-N
MW447.25 g/mol
LogP3.20
Rot. Bonds5

About 2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid

2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid (PubChem CID 126024477) has the molecular formula C15H14INO5S and a molecular weight of 447.25 g/mol. Its IUPAC name is 2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid
PubChem CID126024477
Molecular FormulaC15H14INO5S
Molecular Weight447.25 g/mol
Exact Mass446.96
IUPAC Name2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid
SMILESCC(C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O
InChIInChI=1S/C15H14INO5S/c1-8(2)17-14(20)12(23-15(17)21)6-9-3-4-11(10(16)5-9)22-7-13(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)/b12-6+
InChIKeyIQLPRKXFHQHVSF-WUXMJOGZSA-N
XLogP3.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

methyl 2-[4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 7275993
methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126216175
2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126074130
2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid
CID 126136023
2-[2,6-diiodo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126078907
methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126101978
2-[2-bromo-6-iodo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126074998
methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126076416
methyl (2S)-2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126112862
(5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029864
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031276
2-[2-bromo-4-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2177902

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid (CID 126024477) is 2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid is CC(C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O.
What is the InChIKey of 2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid?
The InChIKey is IQLPRKXFHQHVSF-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H14INO5S/c1-8(2)17-14(20)12(23-15(17)21)6-9-3-4-11(10(16)5-9)22-7-13(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)/b12-6+.
What are the key properties of 2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid?
2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid has a molecular weight of 447.25 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid is sourced from PubChem (CID 126024477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).