2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid

C20H17NO6S — CID 4004984

IUPAC2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C20H17NO6S/c1-26-16-9-14(7-8-15(16)27-12-18(22)23)10-17-19(24)21(20(25)28-17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyLOQAYIKMCGTLQF-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.40
Rot. Bonds7

About 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 4004984) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
PubChem CID4004984
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C20H17NO6S/c1-26-16-9-14(7-8-15(16)27-12-18(22)23)10-17-19(24)21(20(25)28-17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyLOQAYIKMCGTLQF-UHFFFAOYSA-N
XLogP3.40
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-methoxy-4-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 18864304
(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195740
2-[4-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126214471
methyl 5-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3347422
2-[4-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 5227211
(5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124644362
2-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 6307197
2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 6198791
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126013596
2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27013938
2-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126171703
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid (CID 4004984) is 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid is COc1cc(C=C2SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is LOQAYIKMCGTLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-26-16-9-14(7-8-15(16)27-12-18(22)23)10-17-19(24)21(20(25)28-17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 399.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 4004984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).