2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H13BrClNO5S — CID 1344029

IUPAC2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C=C1SC(=O)N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C19H13BrClNO5S/c20-13-5-6-15(27-10-17(23)24)12(7-13)8-16-18(25)22(19(26)28-16)9-11-3-1-2-4-14(11)21/h1-8H,9-10H2,(H,23,24)
InChIKeyXQGAIQYBPRMXDP-UHFFFAOYSA-N
MW482.74 g/mol
LogP4.80
Rot. Bonds6

About 2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 1344029) has the molecular formula C19H13BrClNO5S and a molecular weight of 482.74 g/mol. Its IUPAC name is 2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID1344029
Molecular FormulaC19H13BrClNO5S
Molecular Weight482.74 g/mol
Exact Mass480.94
IUPAC Name2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C=C1SC(=O)N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C19H13BrClNO5S/c20-13-5-6-15(27-10-17(23)24)12(7-13)8-16-18(25)22(19(26)28-16)9-11-3-1-2-4-14(11)21/h1-8H,9-10H2,(H,23,24)
InChIKeyXQGAIQYBPRMXDP-UHFFFAOYSA-N
XLogP4.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.74
LogP ≤ 54.80
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-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid
CID 2205743
2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 3643565
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664446
2-[4-bromo-2-[(Z)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2176158
3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418085
methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177866
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281253
2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 126224330
ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
CID 124663671
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2905873
2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126134324
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663366

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 1344029) is 2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1C=C1SC(=O)N(Cc2ccccc2Cl)C1=O.
What is the InChIKey of 2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is XQGAIQYBPRMXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClNO5S/c20-13-5-6-15(27-10-17(23)24)12(7-13)8-16-18(25)22(19(26)28-16)9-11-3-1-2-4-14(11)21/h1-8H,9-10H2,(H,23,24).
What are the key properties of 2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 482.74 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1344029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).