2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C20H25NO4S2 — CID 45054032

IUPAC2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C20H25NO4S2/c1-2-3-4-5-6-7-12-25-16-10-8-15(9-11-16)13-17-19(24)21(14-18(22)23)20(26)27-17/h8-11,13H,2-7,12,14H2,1H3,(H,22,23)/b17-13+
InChIKeyWPUPDEUWSGIFDA-GHRIWEEISA-N
MW407.56 g/mol
LogP4.71
Rot. Bonds11

About 2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 45054032) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID45054032
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC Name2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C20H25NO4S2/c1-2-3-4-5-6-7-12-25-16-10-8-15(9-11-16)13-17-19(24)21(14-18(22)23)20(26)27-17/h8-11,13H,2-7,12,14H2,1H3,(H,22,23)/b17-13+
InChIKeyWPUPDEUWSGIFDA-GHRIWEEISA-N
XLogP4.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(5Z)-5-[(4-octoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6070917
(5Z)-3-heptyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43833899
(5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43833901
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6304550
2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054037
2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139686077
(5Z)-3-methyl-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6133584
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
(2R)-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 98171605
methyl 6-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19176664
2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 173225343

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 45054032) is 2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is WPUPDEUWSGIFDA-GHRIWEEISA-N. The full InChI is InChI=1S/C20H25NO4S2/c1-2-3-4-5-6-7-12-25-16-10-8-15(9-11-16)13-17-19(24)21(14-18(22)23)20(26)27-17/h8-11,13H,2-7,12,14H2,1H3,(H,22,23)/b17-13+.
What are the key properties of 2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 407.56 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 45054032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).