4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C20H15F2NO4S2 — CID 72654582

IUPAC4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccccc2Oc2ccc(F)c(F)c2)SC1=S
InChIInChI=1S/C20H15F2NO4S2/c21-14-8-7-13(11-15(14)22)27-16-5-2-1-4-12(16)10-17-19(26)23(20(28)29-17)9-3-6-18(24)25/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,24,25)
InChIKeyRFJMTLPIQSYETJ-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.82
Rot. Bonds7

About 4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654582) has the molecular formula C20H15F2NO4S2 and a molecular weight of 435.47 g/mol. Its IUPAC name is 4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72654582
Molecular FormulaC20H15F2NO4S2
Molecular Weight435.47 g/mol
Exact Mass435.04
IUPAC Name4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccccc2Oc2ccc(F)c(F)c2)SC1=S
InChIInChI=1S/C20H15F2NO4S2/c21-14-8-7-13(11-15(14)22)27-16-5-2-1-4-12(16)10-17-19(26)23(20(28)29-17)9-3-6-18(24)25/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,24,25)
InChIKeyRFJMTLPIQSYETJ-UHFFFAOYSA-N
XLogP4.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.82
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

11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
4-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 27437836
4-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199137
4-[5-[(2-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654689
4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654817
6-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 29402883
6-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195825
4-[5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654829
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652958
4-[5-[(2-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655300

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654582) is 4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2ccccc2Oc2ccc(F)c(F)c2)SC1=S.
What is the InChIKey of 4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is RFJMTLPIQSYETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO4S2/c21-14-8-7-13(11-15(14)22)27-16-5-2-1-4-12(16)10-17-19(26)23(20(28)29-17)9-3-6-18(24)25/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,24,25).
What are the key properties of 4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 435.47 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).