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

C20H17NO5S2 — CID 139661481

IUPAC2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccccc1COc1cccc(C=C2SC(=S)NC2=O)c1)C(=O)O
InChIInChI=1S/C20H17NO5S2/c1-12(19(23)24)26-16-8-3-2-6-14(16)11-25-15-7-4-5-13(9-15)10-17-18(22)21-20(27)28-17/h2-10,12H,11H2,1H3,(H,23,24)(H,21,22,27)
InChIKeyUDTAGTAXXPMZRY-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.61
Rot. Bonds7

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

2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid (PubChem CID 139661481) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid
PubChem CID139661481
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC Name2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccccc1COc1cccc(C=C2SC(=S)NC2=O)c1)C(=O)O
InChIInChI=1S/C20H17NO5S2/c1-12(19(23)24)26-16-8-3-2-6-14(16)11-25-15-7-4-5-13(9-15)10-17-18(22)21-20(27)28-17/h2-10,12H,11H2,1H3,(H,23,24)(H,21,22,27)
InChIKeyUDTAGTAXXPMZRY-UHFFFAOYSA-N
XLogP3.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
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-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
(5E)-5-[[3-[[4-(methoxyamino)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 146231606
ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate
CID 139661512
(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191281
(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278475
N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634060
[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate
CID 139661405
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344651
(5Z)-5-[[3-[3-(2,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230680

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid (CID 139661481) is 2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid is CC(Oc1ccccc1COc1cccc(C=C2SC(=S)NC2=O)c1)C(=O)O.
What is the InChIKey of 2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid?
The InChIKey is UDTAGTAXXPMZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-12(19(23)24)26-16-8-3-2-6-14(16)11-25-15-7-4-5-13(9-15)10-17-18(22)21-20(27)28-17/h2-10,12H,11H2,1H3,(H,23,24)(H,21,22,27).
What are the key properties of 2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid?
2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 139661481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).