6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide

C23H24N2O2S2 — CID 4758922

IUPAC6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
SMILESCc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H24N2O2S2/c1-17-11-13-18(14-12-17)16-20-22(27)25(23(28)29-20)15-7-3-6-10-21(26)24-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,24,26)
InChIKeyPKYWXHHJRUGYJD-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.40
Rot. Bonds8

About 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide

6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide (PubChem CID 4758922) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide.

Molecular Properties

Compound Name6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
PubChem CID4758922
Molecular FormulaC23H24N2O2S2
Molecular Weight424.59 g/mol
Exact Mass424.13
IUPAC Name6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
SMILESCc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H24N2O2S2/c1-17-11-13-18(14-12-17)16-20-22(27)25(23(28)29-20)15-7-3-6-10-21(26)24-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,24,26)
InChIKeyPKYWXHHJRUGYJD-UHFFFAOYSA-N
XLogP5.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334
N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630151
6-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
CID 16630727
N-(4-hydroxyphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203342
6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 16630657
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
CID 1356836
methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203839
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
CID 4759055
N-(4-methoxyphenyl)-6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4758928
2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 4758961
N'-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 6203420
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)hexanamide
CID 4759097

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?
The IUPAC name of 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide (CID 4758922) is 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide.
What is the SMILES notation for 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?
The canonical SMILES for 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide is Cc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccccc3)C2=O)cc1.
What is the InChIKey of 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?
The InChIKey is PKYWXHHJRUGYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-17-11-13-18(14-12-17)16-20-22(27)25(23(28)29-20)15-7-3-6-10-21(26)24-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,24,26).
What are the key properties of 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?
6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide has a molecular weight of 424.59 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide is sourced from PubChem (CID 4758922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).