5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H14N2OS4 — CID 102199025

IUPAC5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=C2SCCS2)SC(=S)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C16H14N2OS4/c19-14-13(15-21-7-8-22-15)23-16(20)18(14)6-5-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,17H,5-8H2
InChIKeyOZAZLTMFFIGNOP-UHFFFAOYSA-N
MW378.57 g/mol
LogP4.22
Rot. Bonds3

About 5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 102199025) has the molecular formula C16H14N2OS4 and a molecular weight of 378.57 g/mol. Its IUPAC name is 5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID102199025
Molecular FormulaC16H14N2OS4
Molecular Weight378.57 g/mol
Exact Mass378.00
IUPAC Name5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=C2SCCS2)SC(=S)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C16H14N2OS4/c19-14-13(15-21-7-8-22-15)23-16(20)18(14)6-5-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,17H,5-8H2
InChIKeyOZAZLTMFFIGNOP-UHFFFAOYSA-N
XLogP4.22
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-(1H-indol-3-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 3775891
(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135010401
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6389490
N-[2-(1H-indol-3-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4972045
(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6545921
(5S)-3-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-sulfanylidene-1-(thiophen-2-ylmethyl)imidazolidin-4-one
CID 135010471
(4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione
CID 6512110
2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 906603
6-hydroxy-1,3-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-dione
CID 90716219

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 102199025) is 5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=C2SCCS2)SC(=S)N1CCc1c[nH]c2ccccc12.
What is the InChIKey of 5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OZAZLTMFFIGNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS4/c19-14-13(15-21-7-8-22-15)23-16(20)18(14)6-5-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,17H,5-8H2.
What are the key properties of 5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 378.57 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithiolan-2-ylidene)-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 102199025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).