ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C17H20N2O3S2 — CID 19196030

IUPACethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESCCOC(=O)CCCCCN1C(=O)/C(=C/c2ccccn2)SC1=S
InChIInChI=1S/C17H20N2O3S2/c1-2-22-15(20)9-4-3-7-11-19-16(21)14(24-17(19)23)12-13-8-5-6-10-18-13/h5-6,8,10,12H,2-4,7,9,11H2,1H3/b14-12-
InChIKeyNDVBCXDWUVIVEL-OWBHPGMISA-N
MW364.49 g/mol
LogP3.41
Rot. Bonds8

About ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196030) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
PubChem CID19196030
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Nameethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESCCOC(=O)CCCCCN1C(=O)/C(=C/c2ccccn2)SC1=S
InChIInChI=1S/C17H20N2O3S2/c1-2-22-15(20)9-4-3-7-11-19-16(21)14(24-17(19)23)12-13-8-5-6-10-18-13/h5-6,8,10,12H,2-4,7,9,11H2,1H3/b14-12-
InChIKeyNDVBCXDWUVIVEL-OWBHPGMISA-N
XLogP3.41
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.41
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'}

Analyze ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate with MolForge

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Related Compounds

propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 5190824
(5E)-3-butyl-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471045
methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19166557
ethyl 4-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182881
methyl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367749
ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196065
3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6973580
ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196199
ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182940
propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401483
ethyl 4-[(5E)-5-[(3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199323
ethyl 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182254

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The IUPAC name of ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196030) is ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.
What is the SMILES notation for ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The canonical SMILES for ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCOC(=O)CCCCCN1C(=O)/C(=C/c2ccccn2)SC1=S.
What is the InChIKey of ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The InChIKey is NDVBCXDWUVIVEL-OWBHPGMISA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-2-22-15(20)9-4-3-7-11-19-16(21)14(24-17(19)23)12-13-8-5-6-10-18-13/h5-6,8,10,12H,2-4,7,9,11H2,1H3/b14-12-.
What are the key properties of ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 364.49 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).