6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole

C19H22N2O3S2 — CID 175753648

IUPAC6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole
SMILESCC=C1SC(=S)N(CCCCCC(=O)O)C1=O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C11H15NO3S2.C8H7N/c1-2-8-10(15)12(11(16)17-8)7-5-3-4-6-9(13)14;1-2-4-8-7(3-1)5-6-9-8/h2H,3-7H2,1H3,(H,13,14);1-6,9H
InChIKeyJVQJOIURFVKOSE-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.56
Rot. Bonds6

About 6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole

6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole (PubChem CID 175753648) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole.

Molecular Properties

Compound Name6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole
PubChem CID175753648
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole
SMILESCC=C1SC(=S)N(CCCCCC(=O)O)C1=O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C11H15NO3S2.C8H7N/c1-2-8-10(15)12(11(16)17-8)7-5-3-4-6-9(13)14;1-2-4-8-7(3-1)5-6-9-8/h2H,3-7H2,1H3,(H,13,14);1-6,9H
InChIKeyJVQJOIURFVKOSE-UHFFFAOYSA-N
XLogP4.56
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 72748436
11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6236618
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
6-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3363564
11-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4762221
6-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2011221

Frequently Asked Questions

What is the IUPAC name of 6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole?
The IUPAC name of 6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole (CID 175753648) is 6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole.
What is the SMILES notation for 6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole?
The canonical SMILES for 6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole is CC=C1SC(=S)N(CCCCCC(=O)O)C1=O.c1ccc2[nH]ccc2c1.
What is the InChIKey of 6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole?
The InChIKey is JVQJOIURFVKOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2.C8H7N/c1-2-8-10(15)12(11(16)17-8)7-5-3-4-6-9(13)14;1-2-4-8-7(3-1)5-6-9-8/h2H,3-7H2,1H3,(H,13,14);1-6,9H.
What are the key properties of 6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole?
6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole has a molecular weight of 390.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid;1H-indole is sourced from PubChem (CID 175753648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).