N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C21H20N2O5S2 — CID 4900142

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)NCCc3ccc(O)c(O)c3)C2=O)cc1
InChIInChI=1S/C21H20N2O5S2/c1-28-15-5-2-13(3-6-15)11-18-20(27)23(21(29)30-18)12-19(26)22-9-8-14-4-7-16(24)17(25)10-14/h2-7,10-11,24-25H,8-9,12H2,1H3,(H,22,26)
InChIKeyHYLHWWHXEJACEP-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.67
Rot. Bonds7

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4900142) 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-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID4900142
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)NCCc3ccc(O)c(O)c3)C2=O)cc1
InChIInChI=1S/C21H20N2O5S2/c1-28-15-5-2-13(3-6-15)11-18-20(27)23(21(29)30-18)12-19(26)22-9-8-14-4-7-16(24)17(25)10-14/h2-7,10-11,24-25H,8-9,12H2,1H3,(H,22,26)
InChIKeyHYLHWWHXEJACEP-UHFFFAOYSA-N
XLogP2.67
TPSA99.10 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 ≤ 52.67
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

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-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4969818
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
CID 4976143
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 4899700
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[4-[[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]acetic acid
CID 27425690
2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126207618
3-[[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16632301
N-[2-(dimethylamino)ethyl]-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 50739730
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid
CID 16631110

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 4900142) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is COc1ccc(C=C2SC(=S)N(CC(=O)NCCc3ccc(O)c(O)c3)C2=O)cc1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is HYLHWWHXEJACEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-28-15-5-2-13(3-6-15)11-18-20(27)23(21(29)30-18)12-19(26)22-9-8-14-4-7-16(24)17(25)10-14/h2-7,10-11,24-25H,8-9,12H2,1H3,(H,22,26).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 444.53 g/mol, XLogP of 2.67, 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-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4900142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).