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

C22H20N2O3S2 — CID 4760104

IUPAC3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2C(=O)C(=CC=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C22H20N2O3S2/c1-27-18-12-10-17(11-13-18)23-20(25)14-15-24-21(26)19(29-22(24)28)9-5-8-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyHUHXULDWNFIBHP-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.48
Rot. Bonds7

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

3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide (PubChem CID 4760104) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide
PubChem CID4760104
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2C(=O)C(=CC=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C22H20N2O3S2/c1-27-18-12-10-17(11-13-18)23-20(25)14-15-24-21(26)19(29-22(24)28)9-5-8-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyHUHXULDWNFIBHP-UHFFFAOYSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.48
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-ethoxyphenyl)propanamide
CID 4760106
4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1321801
4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid
CID 1321800
N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 5135551
N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6531562
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
ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
CID 6388063
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-methoxyphenyl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1360433
3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 4575854
3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-hydroxyphenyl)propanamide
CID 1419027
N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204514

Frequently Asked Questions

What is the IUPAC name of 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide (CID 4760104) is 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide is COc1ccc(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-methoxyphenyl)propanamide?
The InChIKey is HUHXULDWNFIBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-27-18-12-10-17(11-13-18)23-20(25)14-15-24-21(26)19(29-22(24)28)9-5-8-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,23,25).
What are the key properties of 3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide?
3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)propanamide has a molecular weight of 424.55 g/mol, XLogP of 4.48, 7 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-methoxyphenyl)propanamide is sourced from PubChem (CID 4760104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).