2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C19H14BrNO5S — CID 43861942

IUPAC2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(/C=C2/SC(=O)N(c3ccccc3Br)C2=O)cc1)C(=O)O
InChIInChI=1S/C19H14BrNO5S/c1-11(18(23)24)26-13-8-6-12(7-9-13)10-16-17(22)21(19(25)27-16)15-5-3-2-4-14(15)20/h2-11H,1H3,(H,23,24)/b16-10+
InChIKeyGQVTXGLCIFEZOR-MHWRWJLKSA-N
MW448.29 g/mol
LogP4.54
Rot. Bonds5

About 2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43861942) has the molecular formula C19H14BrNO5S and a molecular weight of 448.29 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43861942
Molecular FormulaC19H14BrNO5S
Molecular Weight448.29 g/mol
Exact Mass446.98
IUPAC Name2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(/C=C2/SC(=O)N(c3ccccc3Br)C2=O)cc1)C(=O)O
InChIInChI=1S/C19H14BrNO5S/c1-11(18(23)24)26-13-8-6-12(7-9-13)10-16-17(22)21(19(25)27-16)15-5-3-2-4-14(15)20/h2-11H,1H3,(H,23,24)/b16-10+
InChIKeyGQVTXGLCIFEZOR-MHWRWJLKSA-N
XLogP4.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861933
2-[4-[(E)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861923
2-[4-[(E)-[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861919
2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43861908
2-[2-ethoxy-4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863380
2-[2-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862637
2-[4-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411394
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 43863162
(5Z)-5-benzylidene-3-(2-bromophenyl)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 7559652
2-[3-[(E)-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862455
3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413373
2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43862629

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43861942) is 2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CC(Oc1ccc(/C=C2/SC(=O)N(c3ccccc3Br)C2=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is GQVTXGLCIFEZOR-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H14BrNO5S/c1-11(18(23)24)26-13-8-6-12(7-9-13)10-16-17(22)21(19(25)27-16)15-5-3-2-4-14(15)20/h2-11H,1H3,(H,23,24)/b16-10+.
What are the key properties of 2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 448.29 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43861942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).