2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid

C19H14BrNO5S — CID 2205743

IUPAC2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H14BrNO5S/c20-14-6-7-15(26-11-17(22)23)13(8-14)9-16-18(24)21(19(25)27-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,22,23)/b16-9-
InChIKeySIADZNHWUVXDAF-SXGWCWSVSA-N
MW448.29 g/mol
LogP4.15
Rot. Bonds6

About 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid

2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid (PubChem CID 2205743) has the molecular formula C19H14BrNO5S and a molecular weight of 448.29 g/mol. Its IUPAC name is 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid
PubChem CID2205743
Molecular FormulaC19H14BrNO5S
Molecular Weight448.29 g/mol
Exact Mass446.98
IUPAC Name2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H14BrNO5S/c20-14-6-7-15(26-11-17(22)23)13(8-14)9-16-18(24)21(19(25)27-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,22,23)/b16-9-
InChIKeySIADZNHWUVXDAF-SXGWCWSVSA-N
XLogP4.15
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 54.15
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'}

Analyze 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 3643565
2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1344029
ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
CID 124663671
2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 126224330
ethyl 2-[4-bromo-2-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126167641
2-[4-bromo-2-[(Z)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2176158
2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4004984
(5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126168559
2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126143805
2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 124666857
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4147450
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126275476

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid (CID 2205743) is 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid?
The InChIKey is SIADZNHWUVXDAF-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14BrNO5S/c20-14-6-7-15(26-11-17(22)23)13(8-14)9-16-18(24)21(19(25)27-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,22,23)/b16-9-.
What are the key properties of 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid?
2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid has a molecular weight of 448.29 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid is sourced from PubChem (CID 2205743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).