4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C21H17Br2NO5S — CID 126024016

IUPAC4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCC(C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O
InChIInChI=1S/C21H17Br2NO5S/c1-11(2)24-19(25)17(30-21(24)28)9-13-7-15(22)18(16(23)8-13)29-10-12-3-5-14(6-4-12)20(26)27/h3-9,11H,10H2,1-2H3,(H,26,27)/b17-9+
InChIKeyZWXSBBNSYYYJJD-RQZCQDPDSA-N
MW555.24 g/mol
LogP5.93
Rot. Bonds6

About 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126024016) has the molecular formula C21H17Br2NO5S and a molecular weight of 555.24 g/mol. Its IUPAC name is 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID126024016
Molecular FormulaC21H17Br2NO5S
Molecular Weight555.24 g/mol
Exact Mass552.92
IUPAC Name4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCC(C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O
InChIInChI=1S/C21H17Br2NO5S/c1-11(2)24-19(25)17(30-21(24)28)9-13-7-15(22)18(16(23)8-13)29-10-12-3-5-14(6-4-12)20(26)27/h3-9,11H,10H2,1-2H3,(H,26,27)/b17-9+
InChIKeyZWXSBBNSYYYJJD-RQZCQDPDSA-N
XLogP5.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.24
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126113018
(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126073404
4-[[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126029484
(5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126030378
(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126064821
(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028915
methyl (2R)-2-[(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126082560
4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 4316366
methyl (2R)-2-[(5E)-5-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126112759
4-[[2,6-diiodo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126071820
4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126027458
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126062353

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126024016) is 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is CC(C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O.
What is the InChIKey of 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is ZWXSBBNSYYYJJD-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H17Br2NO5S/c1-11(2)24-19(25)17(30-21(24)28)9-13-7-15(22)18(16(23)8-13)29-10-12-3-5-14(6-4-12)20(26)27/h3-9,11H,10H2,1-2H3,(H,26,27)/b17-9+.
What are the key properties of 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 555.24 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126024016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).