ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C21H19NO4S2 — CID 19174558

IUPACethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)/C(=C/c3ccc(OCC)cc3)SC2=S)c1
InChIInChI=1S/C21H19NO4S2/c1-3-25-17-10-8-14(9-11-17)12-18-19(23)22(21(27)28-18)16-7-5-6-15(13-16)20(24)26-4-2/h5-13H,3-4H2,1-2H3/b18-12-
InChIKeyGCPBPYAWQOSQHZ-PDGQHHTCSA-N
MW413.52 g/mol
LogP4.67
Rot. Bonds6

About ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 19174558) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID19174558
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Nameethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)/C(=C/c3ccc(OCC)cc3)SC2=S)c1
InChIInChI=1S/C21H19NO4S2/c1-3-25-17-10-8-14(9-11-17)12-18-19(23)22(21(27)28-18)16-7-5-6-15(13-16)20(24)26-4-2/h5-13H,3-4H2,1-2H3/b18-12-
InChIKeyGCPBPYAWQOSQHZ-PDGQHHTCSA-N
XLogP4.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174554
ethyl 3-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174569
ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126336918
2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411225
ethyl 4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174518
ethyl 3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19176624
3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2937521
3-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126113899
4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 4762033
ethyl 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174550
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 5081323

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 19174558) is ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)/C(=C/c3ccc(OCC)cc3)SC2=S)c1.
What is the InChIKey of ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is GCPBPYAWQOSQHZ-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-3-25-17-10-8-14(9-11-17)12-18-19(23)22(21(27)28-18)16-7-5-6-15(13-16)20(24)26-4-2/h5-13H,3-4H2,1-2H3/b18-12-.
What are the key properties of ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 413.52 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 19174558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).