3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide

C21H20N2O3S2 — CID 3095993

IUPAC3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C21H20N2O3S2/c1-2-26-17-10-8-16(9-11-17)22-19(24)12-13-23-20(25)18(28-21(23)27)14-15-6-4-3-5-7-15/h3-11,14H,2,12-13H2,1H3,(H,22,24)
InChIKeyFIMVPRSMOCKMCO-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.32
Rot. Bonds7

About 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide

3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide (PubChem CID 3095993) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide
PubChem CID3095993
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C21H20N2O3S2/c1-2-26-17-10-8-16(9-11-17)22-19(24)12-13-23-20(25)18(28-21(23)27)14-15-6-4-3-5-7-15/h3-11,14H,2,12-13H2,1H3,(H,22,24)
InChIKeyFIMVPRSMOCKMCO-UHFFFAOYSA-N
XLogP4.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
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

N-(4-chlorophenyl)-3-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2894530
N-(4-ethoxyphenyl)-3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2268525
3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 4760106
N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630980
N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630369
N-(4-ethoxyphenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126264297
4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide
CID 16630379
N-(3-bromophenyl)-3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1347316
N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629278
6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide
CID 16630976
3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1344196
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
CID 1356836

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide (CID 3095993) is 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3)SC2=S)cc1.
What is the InChIKey of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide?
The InChIKey is FIMVPRSMOCKMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-2-26-17-10-8-16(9-11-17)22-19(24)12-13-23-20(25)18(28-21(23)27)14-15-6-4-3-5-7-15/h3-11,14H,2,12-13H2,1H3,(H,22,24).
What are the key properties of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide?
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide has a molecular weight of 412.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 3095993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).