2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide

C25H20N2O5S2 — CID 52940028

IUPAC2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide
SMILESCc1ccc(Oc2ccc(NC(=O)CN3C(=O)/C(=C/c4ccc(O)c(O)c4)SC3=S)cc2)cc1
InChIInChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-
InChIKeyNDEWWTFWHOMPMV-XKZIYDEJSA-N
MW492.58 g/mol
LogP5.04
Rot. Bonds6

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

2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide (PubChem CID 52940028) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide
PubChem CID52940028
Molecular FormulaC25H20N2O5S2
Molecular Weight492.58 g/mol
Exact Mass492.08
IUPAC Name2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide
SMILESCc1ccc(Oc2ccc(NC(=O)CN3C(=O)/C(=C/c4ccc(O)c(O)c4)SC3=S)cc2)cc1
InChIInChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-
InChIKeyNDEWWTFWHOMPMV-XKZIYDEJSA-N
XLogP5.04
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.04
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

(Z)-5-(3-ethoxy-4-hydroxybenzylidene)-3-(4-ethoxyphenyl)thiazolidine-2,4-dione
CID 2004955
(Z)-5-(4-hydroxy-3-methoxybenzylidene)-3-(4-hydroxyphenyl)-2-thioxothiazolidin-4-one
CID 1230203
N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1356906
N-(4-hydroxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1356907
N-(4-Hydroxy-phenyl)-3-[5-(3-methoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionamide
CID 1360629
(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1745927
(5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2000795
2-[4-(3-ethoxy-4-hydroxybenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide
CID 6045577
2-[4-({2,4-Dioxo-3-[2-oxo-2-(3-toluidino)ethyl]-1,3-thiazolidin-5-ylidene}methyl)-2-methoxyphenoxy]propanoic acid
CID 6520605
N-(4-hydroxyphenyl)-4-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16440949
N-(4-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632104
N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 118706079

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide?
The IUPAC name of 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide (CID 52940028) is 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide is Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)/C(=C/c4ccc(O)c(O)c4)SC3=S)cc2)cc1.
What is the InChIKey of 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide?
The InChIKey is NDEWWTFWHOMPMV-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-.
What are the key properties of 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide?
2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide is sourced from PubChem (CID 52940028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).