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

C22H21NO6S — CID 126239376

IUPAC4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O
InChIInChI=1S/C22H21NO6S/c1-28-12-2-11-23-20(24)19(30-22(23)27)13-15-5-9-18(10-6-15)29-14-16-3-7-17(8-4-16)21(25)26/h3-10,13H,2,11-12,14H2,1H3,(H,25,26)/b19-13+
InChIKeyRQGSZFNUZACGDC-CPNJWEJPSA-N
MW427.48 g/mol
LogP4.04
Rot. Bonds9

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

4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126239376) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126239376
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O
InChIInChI=1S/C22H21NO6S/c1-28-12-2-11-23-20(24)19(30-22(23)27)13-15-5-9-18(10-6-15)29-14-16-3-7-17(8-4-16)21(25)26/h3-10,13H,2,11-12,14H2,1H3,(H,25,26)/b19-13+
InChIKeyRQGSZFNUZACGDC-CPNJWEJPSA-N
XLogP4.04
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589
4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1232058
(5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126244770
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide
CID 3493419
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
(5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126242279
4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 134852112
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515630
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 18864298
3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126244008
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126239376) is 4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O.
What is the InChIKey of 4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is RQGSZFNUZACGDC-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-28-12-2-11-23-20(24)19(30-22(23)27)13-15-5-9-18(10-6-15)29-14-16-3-7-17(8-4-16)21(25)26/h3-10,13H,2,11-12,14H2,1H3,(H,25,26)/b19-13+.
What are the key properties of 4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 427.48 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126239376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).