3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H39NOS2 — CID 14365259

IUPAC3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)CSC1=S
InChIInChI=1S/C21H39NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(23)19-25-21(22)24/h2-19H2,1H3
InChIKeyCSOXJLLBMDDPJD-UHFFFAOYSA-N
MW385.68 g/mol
LogP7.11
Rot. Bonds17

About 3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one

3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 14365259) has the molecular formula C21H39NOS2 and a molecular weight of 385.68 g/mol. Its IUPAC name is 3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID14365259
Molecular FormulaC21H39NOS2
Molecular Weight385.68 g/mol
Exact Mass385.25
IUPAC Name3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)CSC1=S
InChIInChI=1S/C21H39NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(23)19-25-21(22)24/h2-19H2,1H3
InChIKeyCSOXJLLBMDDPJD-UHFFFAOYSA-N
XLogP7.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'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 3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 14365259) is 3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCCCCCCCCCCCN1C(=O)CSC1=S.
What is the InChIKey of 3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CSOXJLLBMDDPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(23)19-25-21(22)24/h2-19H2,1H3.
What are the key properties of 3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one?
3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.68 g/mol, XLogP of 7.11, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 14365259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).