N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide

C23H24N2O2S2 — CID 3111914

IUPACN-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NN2C(=O)C(=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C23H24N2O2S2/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(26)24-25-22(27)20(29-23(25)28)14-17-7-5-4-6-8-17/h4-12,14-16H,13H2,1-3H3,(H,24,26)
InChIKeyIPYXSGOEVYWWMZ-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.92
Rot. Bonds6

About N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide

N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 3111914) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID3111914
Molecular FormulaC23H24N2O2S2
Molecular Weight424.59 g/mol
Exact Mass424.13
IUPAC NameN-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NN2C(=O)C(=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C23H24N2O2S2/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(26)24-25-22(27)20(29-23(25)28)14-17-7-5-4-6-8-17/h4-12,14-16H,13H2,1-3H3,(H,24,26)
InChIKeyIPYXSGOEVYWWMZ-UHFFFAOYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 3111915
N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6207675
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-bromobenzamide
CID 1365745
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1226071
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 15209900
N-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,2-diphenylacetamide
CID 2132675
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 4901338
N-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498780
N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200115
N-[5-[[4-(2-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 147153640

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide (CID 3111914) is N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide is CC(C)Cc1ccc(C(C)C(=O)NN2C(=O)C(=Cc3ccccc3)SC2=S)cc1.
What is the InChIKey of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is IPYXSGOEVYWWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(26)24-25-22(27)20(29-23(25)28)14-17-7-5-4-6-8-17/h4-12,14-16H,13H2,1-3H3,(H,24,26).
What are the key properties of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide?
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 424.59 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 3111914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).