ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C21H27NO4S2 — CID 19196199

IUPACethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESCCCOc1cccc(/C=C2/SC(=S)N(CCCCCC(=O)OCC)C2=O)c1
InChIInChI=1S/C21H27NO4S2/c1-3-13-26-17-10-8-9-16(14-17)15-18-20(24)22(21(27)28-18)12-7-5-6-11-19(23)25-4-2/h8-10,14-15H,3-7,11-13H2,1-2H3/b18-15+
InChIKeyGCCSYTNGNGUZIN-OBGWFSINSA-N
MW421.58 g/mol
LogP4.80
Rot. Bonds11

About ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196199) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
PubChem CID19196199
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Nameethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESCCCOc1cccc(/C=C2/SC(=S)N(CCCCCC(=O)OCC)C2=O)c1
InChIInChI=1S/C21H27NO4S2/c1-3-13-26-17-10-8-9-16(14-17)15-18-20(24)22(21(27)28-18)12-7-5-6-11-19(23)25-4-2/h8-10,14-15H,3-7,11-13H2,1-2H3/b18-15+
InChIKeyGCCSYTNGNGUZIN-OBGWFSINSA-N
XLogP4.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195818
ethyl 4-[(5E)-5-[(3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199323
propyl 4-[(5E)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199463
ethyl 4-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182503
propyl 4-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199451
ethyl 4-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182347
ethyl 3-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198842
pentyl 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4759051
10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429203
11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514375
methyl 6-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19176664
ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196030

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The IUPAC name of ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196199) is ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.
What is the SMILES notation for ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The canonical SMILES for ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCCOc1cccc(/C=C2/SC(=S)N(CCCCCC(=O)OCC)C2=O)c1.
What is the InChIKey of ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The InChIKey is GCCSYTNGNGUZIN-OBGWFSINSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-3-13-26-17-10-8-9-16(14-17)15-18-20(24)22(21(27)28-18)12-7-5-6-11-19(23)25-4-2/h8-10,14-15H,3-7,11-13H2,1-2H3/b18-15+.
What are the key properties of ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 421.58 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).