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

C23H22N2O3S2 — CID 4760106

IUPAC3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCN2C(=O)C(=CC=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C23H22N2O3S2/c1-2-28-19-13-11-18(12-14-19)24-21(26)15-16-25-22(27)20(30-23(25)29)10-6-9-17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3,(H,24,26)
InChIKeyRFOMCPUGQAHILO-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.87
Rot. Bonds8

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

3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide (PubChem CID 4760106) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide
PubChem CID4760106
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC Name3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCN2C(=O)C(=CC=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C23H22N2O3S2/c1-2-28-19-13-11-18(12-14-19)24-21(26)15-16-25-22(27)20(30-23(25)29)10-6-9-17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3,(H,24,26)
InChIKeyRFOMCPUGQAHILO-UHFFFAOYSA-N
XLogP4.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.87
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

3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide
CID 4760104
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 3095993
4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid
CID 1321800
4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1321801
ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
CID 6388063
N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 5135551
2-hydroxy-4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2287642
3-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1321269
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
N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630980
N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6531562

Frequently Asked Questions

What is the IUPAC name of 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide (CID 4760106) is 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)CCN2C(=O)C(=CC=Cc3ccccc3)SC2=S)cc1.
What is the InChIKey of 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide?
The InChIKey is RFOMCPUGQAHILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-2-28-19-13-11-18(12-14-19)24-21(26)15-16-25-22(27)20(30-23(25)29)10-6-9-17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3,(H,24,26).
What are the key properties of 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide?
3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide has a molecular weight of 438.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 4760106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).