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

C21H17Cl2NO5S — CID 126249178

IUPAC4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O
InChIInChI=1S/C21H17Cl2NO5S/c1-2-7-24-19(25)17(30-21(24)28)10-13-8-15(22)18(16(23)9-13)29-11-12-3-5-14(6-4-12)20(26)27/h3-6,8-10H,2,7,11H2,1H3,(H,26,27)/b17-10+
InChIKeyUCQNRSOHAKROKE-LICLKQGHSA-N
MW466.34 g/mol
LogP5.72
Rot. Bonds7

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

4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126249178) has the molecular formula C21H17Cl2NO5S and a molecular weight of 466.34 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID126249178
Molecular FormulaC21H17Cl2NO5S
Molecular Weight466.34 g/mol
Exact Mass465.02
IUPAC Name4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O
InChIInChI=1S/C21H17Cl2NO5S/c1-2-7-24-19(25)17(30-21(24)28)10-13-8-15(22)18(16(23)9-13)29-11-12-3-5-14(6-4-12)20(26)27/h3-6,8-10H,2,7,11H2,1H3,(H,26,27)/b17-10+
InChIKeyUCQNRSOHAKROKE-LICLKQGHSA-N
XLogP5.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 55.72
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'}

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Related Compounds

4-[[2-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126253107
4-[[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126393964
4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126137878
4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766311
2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126136059
4-[[2-chloro-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126389494
(5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126374953
4-[[4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126144434
(5E)-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126145662
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4034880
2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 126244179
(5Z)-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126057484

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126249178) is 4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O.
What is the InChIKey of 4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is UCQNRSOHAKROKE-LICLKQGHSA-N. The full InChI is InChI=1S/C21H17Cl2NO5S/c1-2-7-24-19(25)17(30-21(24)28)10-13-8-15(22)18(16(23)9-13)29-11-12-3-5-14(6-4-12)20(26)27/h3-6,8-10H,2,7,11H2,1H3,(H,26,27)/b17-10+.
What are the key properties of 4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 466.34 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126249178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).