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

C20H17NO5S — CID 43861908

IUPAC2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C20H17NO5S/c1-13(19(23)24)26-16-9-7-14(8-10-16)11-17-18(22)21(20(25)27-17)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,23,24)/b17-11+
InChIKeySEARVNVMJKOEDX-GZTJUZNOSA-N
MW383.43 g/mol
LogP3.78
Rot. Bonds6

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

2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 43861908) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
PubChem CID43861908
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C20H17NO5S/c1-13(19(23)24)26-16-9-7-14(8-10-16)11-17-18(22)21(20(25)27-17)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,23,24)/b17-11+
InChIKeySEARVNVMJKOEDX-GZTJUZNOSA-N
XLogP3.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
(5E)-3-benzyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2217499
4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1232058
2-[4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861933
3-benzyl-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1351149
2-[4-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411362
(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664986
2-[4-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861942
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
CID 6214435
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11591091
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124546358
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 2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid (CID 43861908) is 2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid is CC(Oc1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is SEARVNVMJKOEDX-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-13(19(23)24)26-16-9-7-14(8-10-16)11-17-18(22)21(20(25)27-17)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,23,24)/b17-11+.
What are the key properties of 2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 383.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43861908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).