2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C21H19NO4S2 — CID 43862393

IUPAC2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c1)C(=O)O
InChIInChI=1S/C21H19NO4S2/c1-14(20(24)25)26-17-9-5-8-16(12-17)13-18-19(23)22(21(27)28-18)11-10-15-6-3-2-4-7-15/h2-9,12-14H,10-11H2,1H3,(H,24,25)/b18-13+
InChIKeyRAMHWKMSNJRZFG-QGOAFFKASA-N
MW413.52 g/mol
LogP3.98
Rot. Bonds7

About 2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862393) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43862393
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c1)C(=O)O
InChIInChI=1S/C21H19NO4S2/c1-14(20(24)25)26-17-9-5-8-16(12-17)13-18-19(23)22(21(27)28-18)11-10-15-6-3-2-4-7-15/h2-9,12-14H,10-11H2,1H3,(H,24,25)/b18-13+
InChIKeyRAMHWKMSNJRZFG-QGOAFFKASA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861739
2-[3-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43826883
2-[2-methoxy-4-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863126
2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126260784
3-[3-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413638
3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413643
2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862593
(5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145785
2-[(5Z)-5-[[3-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 43861324
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
2-[3-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862357
(5Z)-3-(2-phenylethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131921

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43862393) is 2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CC(Oc1cccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c1)C(=O)O.
What is the InChIKey of 2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is RAMHWKMSNJRZFG-QGOAFFKASA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-14(20(24)25)26-17-9-5-8-16(12-17)13-18-19(23)22(21(27)28-18)11-10-15-6-3-2-4-7-15/h2-9,12-14H,10-11H2,1H3,(H,24,25)/b18-13+.
What are the key properties of 2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 413.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).