2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid

C20H23NO5S2 — CID 43862956

IUPAC2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C2/SC(=S)N(C3CCCC3)C2=O)cc1OC)C(=O)O
InChIInChI=1S/C20H23NO5S2/c1-3-14(19(23)24)26-15-9-8-12(10-16(15)25-2)11-17-18(22)21(20(27)28-17)13-6-4-5-7-13/h8-11,13-14H,3-7H2,1-2H3,(H,23,24)/b17-11+
InChIKeyLTOGUMQWNQXOSH-GZTJUZNOSA-N
MW421.54 g/mol
LogP4.08
Rot. Bonds7

About 2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid

2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid (PubChem CID 43862956) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
PubChem CID43862956
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C2/SC(=S)N(C3CCCC3)C2=O)cc1OC)C(=O)O
InChIInChI=1S/C20H23NO5S2/c1-3-14(19(23)24)26-15-9-8-12(10-16(15)25-2)11-17-18(22)21(20(27)28-17)13-6-4-5-7-13/h8-11,13-14H,3-7H2,1-2H3,(H,23,24)/b17-11+
InChIKeyLTOGUMQWNQXOSH-GZTJUZNOSA-N
XLogP4.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43862947
3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2909011
2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43862923
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
CID 43863000
2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 71833755
[4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2892900
2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862988
(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202314
2-[4-[(E)-[3-[(2-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43862974
2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide
CID 126353232
ethyl 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873096
2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 44821247

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid?
The IUPAC name of 2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid (CID 43862956) is 2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid is CCC(Oc1ccc(/C=C2/SC(=S)N(C3CCCC3)C2=O)cc1OC)C(=O)O.
What is the InChIKey of 2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid?
The InChIKey is LTOGUMQWNQXOSH-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-3-14(19(23)24)26-15-9-8-12(10-16(15)25-2)11-17-18(22)21(20(27)28-17)13-6-4-5-7-13/h8-11,13-14H,3-7H2,1-2H3,(H,23,24)/b17-11+.
What are the key properties of 2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid?
2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid has a molecular weight of 421.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 43862956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).