6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid

C19H22N2O4S2 — CID 4763067

IUPAC6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
SMILESCc1ccc(C=C2SC(=S)N(CC(=O)NCCCCCC(=O)O)C2=O)cc1
InChIInChI=1S/C19H22N2O4S2/c1-13-6-8-14(9-7-13)11-15-18(25)21(19(26)27-15)12-16(22)20-10-4-2-3-5-17(23)24/h6-9,11H,2-5,10,12H2,1H3,(H,20,22)(H,23,24)
InChIKeyKGTTUCDBWKTQND-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.96
Rot. Bonds9

About 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid

6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid (PubChem CID 4763067) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
PubChem CID4763067
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
SMILESCc1ccc(C=C2SC(=S)N(CC(=O)NCCCCCC(=O)O)C2=O)cc1
InChIInChI=1S/C19H22N2O4S2/c1-13-6-8-14(9-7-13)11-15-18(25)21(19(26)27-15)12-16(22)20-10-4-2-3-5-17(23)24/h6-9,11H,2-5,10,12H2,1H3,(H,20,22)(H,23,24)
InChIKeyKGTTUCDBWKTQND-UHFFFAOYSA-N
XLogP2.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid 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

11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid
CID 4763068
4-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
CID 6207466
6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630517
6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630500
6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid
CID 16631110
3-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6207414
6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-butylhexanamide
CID 6383337
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334
6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 4758922
2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 173225343
N-cyclopentyl-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203390
N'-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 6203420

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid (CID 4763067) is 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid is Cc1ccc(C=C2SC(=S)N(CC(=O)NCCCCCC(=O)O)C2=O)cc1.
What is the InChIKey of 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
The InChIKey is KGTTUCDBWKTQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-13-6-8-14(9-7-13)11-15-18(25)21(19(26)27-15)12-16(22)20-10-4-2-3-5-17(23)24/h6-9,11H,2-5,10,12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid has a molecular weight of 406.53 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 4763067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).