3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C21H16ClNO5S — CID 126098780

IUPAC3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESC=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O
InChIInChI=1S/C21H16ClNO5S/c1-2-8-23-19(24)18(29-21(23)27)11-13-6-7-17(16(22)10-13)28-12-14-4-3-5-15(9-14)20(25)26/h2-7,9-11H,1,8,12H2,(H,25,26)/b18-11+
InChIKeyXYDOFBQAHAGGHA-WOJGMQOQSA-N
MW429.88 g/mol
LogP4.84
Rot. Bonds7

About 3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126098780) has the molecular formula C21H16ClNO5S and a molecular weight of 429.88 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID126098780
Molecular FormulaC21H16ClNO5S
Molecular Weight429.88 g/mol
Exact Mass429.04
IUPAC Name3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESC=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O
InChIInChI=1S/C21H16ClNO5S/c1-2-8-23-19(24)18(29-21(23)27)11-13-6-7-17(16(22)10-13)28-12-14-4-3-5-15(9-14)20(25)26/h2-7,9-11H,1,8,12H2,(H,25,26)/b18-11+
InChIKeyXYDOFBQAHAGGHA-WOJGMQOQSA-N
XLogP4.84
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126244008
3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126155405
3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2939376
3-[[2-chloro-4-[[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 3744075
4-[[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 1210431
3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126251311
3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126250260
5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934137
3-[[5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764505
3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126106283
(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126205607

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126098780) is 3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O.
What is the InChIKey of 3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is XYDOFBQAHAGGHA-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H16ClNO5S/c1-2-8-23-19(24)18(29-21(23)27)11-13-6-7-17(16(22)10-13)28-12-14-4-3-5-15(9-14)20(25)26/h2-7,9-11H,1,8,12H2,(H,25,26)/b18-11+.
What are the key properties of 3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 429.88 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126098780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).