ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C20H17NO3S2 — CID 19197976

IUPACethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccccc2)SC1=S
InChIInChI=1S/C20H17NO3S2/c1-2-24-19(23)17(15-11-7-4-8-12-15)21-18(22)16(26-20(21)25)13-14-9-5-3-6-10-14/h3-13,17H,2H2,1H3/b16-13-
InChIKeyNWPFSJVEMDKPTH-SSZFMOIBSA-N
MW383.49 g/mol
LogP4.19
Rot. Bonds5

About ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19197976) has the molecular formula C20H17NO3S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
PubChem CID19197976
Molecular FormulaC20H17NO3S2
Molecular Weight383.49 g/mol
Exact Mass383.06
IUPAC Nameethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccccc2)SC1=S
InChIInChI=1S/C20H17NO3S2/c1-2-24-19(23)17(15-11-7-4-8-12-15)21-18(22)16(26-20(21)25)13-14-9-5-3-6-10-14/h3-13,17H,2H2,1H3/b16-13-
InChIKeyNWPFSJVEMDKPTH-SSZFMOIBSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
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

ethyl 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197986
propyl 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198258
propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198352
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762030
ethyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198009
propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198409
ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198059
2-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197590
methyl 2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197753
propyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198222
ethyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198173
(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 7656182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19197976) is ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccccc2)SC1=S.
What is the InChIKey of ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The InChIKey is NWPFSJVEMDKPTH-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H17NO3S2/c1-2-24-19(23)17(15-11-7-4-8-12-15)21-18(22)16(26-20(21)25)13-14-9-5-3-6-10-14/h3-13,17H,2H2,1H3/b16-13-.
What are the key properties of ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 383.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19197976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).