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

C25H20N2O5S2 — CID 118706080

IUPAC2-[(5Z)-5-[(2,3-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/c4cccc(O)c4O)SC3=S)cc2)cc1
InChIInChI=1S/C25H20N2O5S2/c1-15-5-9-18(10-6-15)32-19-11-7-17(8-12-19)26-22(29)14-27-24(31)21(34-25(27)33)13-16-3-2-4-20(28)23(16)30/h2-13,28,30H,14H2,1H3,(H,26,29)/b21-13-
InChIKeyBXEYEGVRESMXSL-BKUYFWCQSA-N
MW492.58 g/mol
LogP5.04
Rot. Bonds6

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

2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide (PubChem CID 118706080) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide
PubChem CID118706080
Molecular FormulaC25H20N2O5S2
Molecular Weight492.58 g/mol
Exact Mass492.08
IUPAC Name2-[(5Z)-5-[(2,3-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/c4cccc(O)c4O)SC3=S)cc2)cc1
InChIInChI=1S/C25H20N2O5S2/c1-15-5-9-18(10-6-15)32-19-11-7-17(8-12-19)26-22(29)14-27-24(31)21(34-25(27)33)13-16-3-2-4-20(28)23(16)30/h2-13,28,30H,14H2,1H3,(H,26,29)/b21-13-
InChIKeyBXEYEGVRESMXSL-BKUYFWCQSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide?
The IUPAC name of 2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide (CID 118706080) is 2-[(5Z)-5-[(2,3-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-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[(2,3-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/c4cccc(O)c4O)SC3=S)cc2)cc1.
What is the InChIKey of 2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide?
The InChIKey is BXEYEGVRESMXSL-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-15-5-9-18(10-6-15)32-19-11-7-17(8-12-19)26-22(29)14-27-24(31)21(34-25(27)33)13-16-3-2-4-20(28)23(16)30/h2-13,28,30H,14H2,1H3,(H,26,29)/b21-13-.
What are the key properties of 2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide?
2-[(5Z)-5-[(2,3-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-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide is sourced from PubChem (CID 118706080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).