2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide

C20H18N2O5S — CID 4976143

IUPAC2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2ccccc2)C1=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C20H18N2O5S/c23-15-7-6-14(10-16(15)24)8-9-21-18(25)12-22-19(26)17(28-20(22)27)11-13-4-2-1-3-5-13/h1-7,10-11,23-24H,8-9,12H2,(H,21,25)
InChIKeyCPCMHQNUFURUCJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.49
Rot. Bonds6

About 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide

2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide (PubChem CID 4976143) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
PubChem CID4976143
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2ccccc2)C1=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C20H18N2O5S/c23-15-7-6-14(10-16(15)24)8-9-21-18(25)12-22-19(26)17(28-20(22)27)11-13-4-2-1-3-5-13/h1-7,10-11,23-24H,8-9,12H2,(H,21,25)
InChIKeyCPCMHQNUFURUCJ-UHFFFAOYSA-N
XLogP2.49
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 164623461
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
CID 4972245
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4900142
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 6222132
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4973687
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230258
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 177380589
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4897606
N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4894580
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide
CID 41498551

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide (CID 4976143) is 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide is O=C(CN1C(=O)SC(=Cc2ccccc2)C1=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide?
The InChIKey is CPCMHQNUFURUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-15-7-6-14(10-16(15)24)8-9-21-18(25)12-22-19(26)17(28-20(22)27)11-13-4-2-1-3-5-13/h1-7,10-11,23-24H,8-9,12H2,(H,21,25).
What are the key properties of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide?
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide has a molecular weight of 398.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4976143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).