N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C22H20N2O2S2 — CID 2067146

IUPACN-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)Nc2cccc(C)c2)C1=O
InChIInChI=1S/C22H20N2O2S2/c1-15-7-6-10-18(12-15)23-20(25)14-24-21(26)19(28-22(24)27)13-16(2)11-17-8-4-3-5-9-17/h3-13H,14H2,1-2H3,(H,23,25)/b16-11+,19-13+
InChIKeyRBRRQUSMDRNUMX-TWCBSTONSA-N
MW408.55 g/mol
LogP4.78
Rot. Bonds5

About N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 2067146) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID2067146
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC NameN-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)Nc2cccc(C)c2)C1=O
InChIInChI=1S/C22H20N2O2S2/c1-15-7-6-10-18(12-15)23-20(25)14-24-21(26)19(28-22(24)27)13-16(2)11-17-8-4-3-5-9-17/h3-13H,14H2,1-2H3,(H,23,25)/b16-11+,19-13+
InChIKeyRBRRQUSMDRNUMX-TWCBSTONSA-N
XLogP4.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.78
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

2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2185199
2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1397228
N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4760431
4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 4760445
N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 3599149
N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126356722
N-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4760331
N-(3-hydroxyphenyl)-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2770791
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
N-tert-butyl-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6531799
N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6531725
methyl 2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384019

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 2067146) is N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)Nc2cccc(C)c2)C1=O.
What is the InChIKey of N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is RBRRQUSMDRNUMX-TWCBSTONSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-15-7-6-10-18(12-15)23-20(25)14-24-21(26)19(28-22(24)27)13-16(2)11-17-8-4-3-5-9-17/h3-13H,14H2,1-2H3,(H,23,25)/b16-11+,19-13+.
What are the key properties of N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 2067146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).