11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid

C24H32N2O4S2 — CID 4763068

IUPAC11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid
SMILESCc1ccc(C=C2SC(=S)N(CC(=O)NCCCCCCCCCCC(=O)O)C2=O)cc1
InChIInChI=1S/C24H32N2O4S2/c1-18-11-13-19(14-12-18)16-20-23(30)26(24(31)32-20)17-21(27)25-15-9-7-5-3-2-4-6-8-10-22(28)29/h11-14,16H,2-10,15,17H2,1H3,(H,25,27)(H,28,29)
InChIKeyUNRFJNUHWXKGLW-UHFFFAOYSA-N
MW476.66 g/mol
LogP4.91
Rot. Bonds14

About 11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid

11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid (PubChem CID 4763068) has the molecular formula C24H32N2O4S2 and a molecular weight of 476.66 g/mol. Its IUPAC name is 11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid
PubChem CID4763068
Molecular FormulaC24H32N2O4S2
Molecular Weight476.66 g/mol
Exact Mass476.18
IUPAC Name11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid
SMILESCc1ccc(C=C2SC(=S)N(CC(=O)NCCCCCCCCCCC(=O)O)C2=O)cc1
InChIInChI=1S/C24H32N2O4S2/c1-18-11-13-19(14-12-18)16-20-23(30)26(24(31)32-20)17-21(27)25-15-9-7-5-3-2-4-6-8-10-22(28)29/h11-14,16H,2-10,15,17H2,1H3,(H,25,27)(H,28,29)
InChIKeyUNRFJNUHWXKGLW-UHFFFAOYSA-N
XLogP4.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.91
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'}

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Related Compounds

6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 4763067
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 11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid?
The IUPAC name of 11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid (CID 4763068) is 11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid?
The canonical SMILES for 11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid is Cc1ccc(C=C2SC(=S)N(CC(=O)NCCCCCCCCCCC(=O)O)C2=O)cc1.
What is the InChIKey of 11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid?
The InChIKey is UNRFJNUHWXKGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S2/c1-18-11-13-19(14-12-18)16-20-23(30)26(24(31)32-20)17-21(27)25-15-9-7-5-3-2-4-6-8-10-22(28)29/h11-14,16H,2-10,15,17H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid?
11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid has a molecular weight of 476.66 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid is sourced from PubChem (CID 4763068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).