N-(4,5-dihydro-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

C20H21N3O2S3 — CID 6531653

IUPACN-(4,5-dihydro-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
SMILESCC(/C=C1\SC(=S)N(CCCC(=O)NC2=NCCS2)C1=O)=C\c1ccccc1
InChIInChI=1S/C20H21N3O2S3/c1-14(12-15-6-3-2-4-7-15)13-16-18(25)23(20(26)28-16)10-5-8-17(24)22-19-21-9-11-27-19/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,22,24)/b14-12+,16-13-
InChIKeyJCXDWHWUZQQEEZ-QLKCLSONSA-N
MW431.61 g/mol
LogP3.83
Rot. Bonds6

About N-(4,5-dihydro-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

N-(4,5-dihydro-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 (PubChem CID 6531653) has the molecular formula C20H21N3O2S3 and a molecular weight of 431.61 g/mol. Its IUPAC name is N-(4,5-dihydro-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.

Molecular Properties

Compound NameN-(4,5-dihydro-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
PubChem CID6531653
Molecular FormulaC20H21N3O2S3
Molecular Weight431.61 g/mol
Exact Mass431.08
IUPAC NameN-(4,5-dihydro-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
SMILESCC(/C=C1\SC(=S)N(CCCC(=O)NC2=NCCS2)C1=O)=C\c1ccccc1
InChIInChI=1S/C20H21N3O2S3/c1-14(12-15-6-3-2-4-7-15)13-16-18(25)23(20(26)28-16)10-5-8-17(24)22-19-21-9-11-27-19/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,22,24)/b14-12+,16-13-
InChIKeyJCXDWHWUZQQEEZ-QLKCLSONSA-N
XLogP3.83
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
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'}

Analyze N-(4,5-dihydro-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N-(3,5-dichlorophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 3972209
3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 4760153
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
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-cyclopentyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4760355
N-cyclopentyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531647
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
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
N-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4760331
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531639
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

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-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?
The IUPAC name of N-(4,5-dihydro-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 6531653) is N-(4,5-dihydro-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.
What is the SMILES notation for N-(4,5-dihydro-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?
The canonical SMILES for N-(4,5-dihydro-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 is CC(/C=C1\SC(=S)N(CCCC(=O)NC2=NCCS2)C1=O)=C\c1ccccc1.
What is the InChIKey of N-(4,5-dihydro-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?
The InChIKey is JCXDWHWUZQQEEZ-QLKCLSONSA-N. The full InChI is InChI=1S/C20H21N3O2S3/c1-14(12-15-6-3-2-4-7-15)13-16-18(25)23(20(26)28-16)10-5-8-17(24)22-19-21-9-11-27-19/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,22,24)/b14-12+,16-13-.
What are the key properties of N-(4,5-dihydro-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?
N-(4,5-dihydro-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 has a molecular weight of 431.61 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-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 is sourced from PubChem (CID 6531653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).