1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one

C23H43NOS2 — CID 22150793

IUPAC1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CCSC1=S
InChIInChI=1S/C23H43NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24-20-21-27-23(24)26/h2-21H2,1H3
InChIKeyIERLTYCZOHUUGR-UHFFFAOYSA-N
MW413.74 g/mol
LogP7.89
Rot. Bonds18

About 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one

1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one (PubChem CID 22150793) has the molecular formula C23H43NOS2 and a molecular weight of 413.74 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one.

Molecular Properties

Compound Name1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one
PubChem CID22150793
Molecular FormulaC23H43NOS2
Molecular Weight413.74 g/mol
Exact Mass413.28
IUPAC Name1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CCSC1=S
InChIInChI=1S/C23H43NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24-20-21-27-23(24)26/h2-21H2,1H3
InChIKeyIERLTYCZOHUUGR-UHFFFAOYSA-N
XLogP7.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.74
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one?
The IUPAC name of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one (CID 22150793) is 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one.
What is the SMILES notation for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one?
The canonical SMILES for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one is CCCCCCCCCCCCCCCCCCCC(=O)N1CCSC1=S.
What is the InChIKey of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one?
The InChIKey is IERLTYCZOHUUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24-20-21-27-23(24)26/h2-21H2,1H3.
What are the key properties of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one?
1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one has a molecular weight of 413.74 g/mol, XLogP of 7.89, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one is sourced from PubChem (CID 22150793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).