N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C21H20N2O5S2 — CID 4901084

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)NCCc1ccc(O)c(O)c1)N1C(=O)C(=CC=Cc2ccco2)SC1=S
InChIInChI=1S/C21H20N2O5S2/c1-13(19(26)22-10-9-14-7-8-16(24)17(25)12-14)23-20(27)18(30-21(23)29)6-2-4-15-5-3-11-28-15/h2-8,11-13,24-25H,9-10H2,1H3,(H,22,26)
InChIKeyIJPOQOLYBHFCNK-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.20
Rot. Bonds7

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4901084) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID4901084
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)NCCc1ccc(O)c(O)c1)N1C(=O)C(=CC=Cc2ccco2)SC1=S
InChIInChI=1S/C21H20N2O5S2/c1-13(19(26)22-10-9-14-7-8-16(24)17(25)12-14)23-20(27)18(30-21(23)29)6-2-4-15-5-3-11-28-15/h2-8,11-13,24-25H,9-10H2,1H3,(H,22,26)
InChIKeyIJPOQOLYBHFCNK-UHFFFAOYSA-N
XLogP3.20
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 92946553
(2R)-2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 34552867
2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 6289793
N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4871019
N-benzyl-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631904
(2R)-2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656566
6-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16631780
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631898
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 4901338
(2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 41067584
N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
CID 4762551
ethyl (2R)-2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126023176

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4901084) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CC(C(=O)NCCc1ccc(O)c(O)c1)N1C(=O)C(=CC=Cc2ccco2)SC1=S.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is IJPOQOLYBHFCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-13(19(26)22-10-9-14-7-8-16(24)17(25)12-14)23-20(27)18(30-21(23)29)6-2-4-15-5-3-11-28-15/h2-8,11-13,24-25H,9-10H2,1H3,(H,22,26).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 444.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4901084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).