N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C23H20Cl2N2O2S2 — CID 3972209

IUPACN-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C23H20Cl2N2O2S2/c1-15(10-16-6-3-2-4-7-16)11-20-22(29)27(23(30)31-20)9-5-8-21(28)26-19-13-17(24)12-18(25)14-19/h2-4,6-7,10-14H,5,8-9H2,1H3,(H,26,28)
InChIKeyHRGWFTNCKYJGSZ-UHFFFAOYSA-N
MW491.47 g/mol
LogP6.56
Rot. Bonds7

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

N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 3972209) has the molecular formula C23H20Cl2N2O2S2 and a molecular weight of 491.47 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID3972209
Molecular FormulaC23H20Cl2N2O2S2
Molecular Weight491.47 g/mol
Exact Mass490.03
IUPAC NameN-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C23H20Cl2N2O2S2/c1-15(10-16-6-3-2-4-7-16)11-20-22(29)27(23(30)31-20)9-5-8-21(28)26-19-13-17(24)12-18(25)14-19/h2-4,6-7,10-14H,5,8-9H2,1H3,(H,26,28)
InChIKeyHRGWFTNCKYJGSZ-UHFFFAOYSA-N
XLogP6.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 56.56
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

4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide
CID 6531637
4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
CID 2286887
N-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4760331
2-carboxy-5-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]phenolate
CID 54735584
N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4760431
4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4760386
4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 5046218
N-(3-hydroxyphenyl)-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2770791
4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2770713
3-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630489
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2067526
4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
CID 16630551

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 3972209) is N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O.
What is the InChIKey of N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is HRGWFTNCKYJGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2S2/c1-15(10-16-6-3-2-4-7-16)11-20-22(29)27(23(30)31-20)9-5-8-21(28)26-19-13-17(24)12-18(25)14-19/h2-4,6-7,10-14H,5,8-9H2,1H3,(H,26,28).
What are the key properties of N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 491.47 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 3972209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).