4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

C20H15NO7S — CID 18864298

IUPAC4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H15NO7S/c22-17(23)11-28-15-7-3-12(4-8-15)9-16-18(24)21(20(27)29-16)10-13-1-5-14(6-2-13)19(25)26/h1-9H,10-11H2,(H,22,23)(H,25,26)/b16-9-
InChIKeyHGHPGPKDIMQMJQ-SXGWCWSVSA-N
MW413.41 g/mol
LogP3.08
Rot. Bonds7

About 4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 18864298) has the molecular formula C20H15NO7S and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID18864298
Molecular FormulaC20H15NO7S
Molecular Weight413.41 g/mol
Exact Mass413.06
IUPAC Name4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H15NO7S/c22-17(23)11-28-15-7-3-12(4-8-15)9-16-18(24)21(20(27)29-16)10-13-1-5-14(6-2-13)19(25)26/h1-9H,10-11H2,(H,22,23)(H,25,26)/b16-9-
InChIKeyHGHPGPKDIMQMJQ-SXGWCWSVSA-N
XLogP3.08
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411362
4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1232058
4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126239376
(5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663646
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
2-[2-methoxy-4-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 18864304
(5E)-3-benzyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2217499
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
(5E)-3-[(4-fluorophenyl)methyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663893
(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664986
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11591091
2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43861908

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 18864298) is 4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is HGHPGPKDIMQMJQ-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H15NO7S/c22-17(23)11-28-15-7-3-12(4-8-15)9-16-18(24)21(20(27)29-16)10-13-1-5-14(6-2-13)19(25)26/h1-9H,10-11H2,(H,22,23)(H,25,26)/b16-9-.
What are the key properties of 4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 413.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 18864298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).