N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C21H20N2O4S2 — CID 1205885

IUPACN-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C21H20N2O4S2/c1-27-17-9-7-14(8-10-17)12-18-20(26)23(21(28)29-18)11-3-6-19(25)22-15-4-2-5-16(24)13-15/h2,4-5,7-10,12-13,24H,3,6,11H2,1H3,(H,22,25)/b18-12+
InChIKeyQLUVZAPLFQGAJY-LDADJPATSA-N
MW428.54 g/mol
LogP4.02
Rot. Bonds7

About N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 1205885) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID1205885
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC NameN-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C21H20N2O4S2/c1-27-17-9-7-14(8-10-17)12-18-20(26)23(21(28)29-18)11-3-6-19(25)22-15-4-2-5-16(24)13-15/h2,4-5,7-10,12-13,24H,3,6,11H2,1H3,(H,22,25)/b18-12+
InChIKeyQLUVZAPLFQGAJY-LDADJPATSA-N
XLogP4.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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 N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 1205885) is N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1.
What is the InChIKey of N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is QLUVZAPLFQGAJY-LDADJPATSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-27-17-9-7-14(8-10-17)12-18-20(26)23(21(28)29-18)11-3-6-19(25)22-15-4-2-5-16(24)13-15/h2,4-5,7-10,12-13,24H,3,6,11H2,1H3,(H,22,25)/b18-12+.
What are the key properties of N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 428.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 1205885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).