3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one

C20H32N2OS — CID 2732010

IUPAC3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCCCN1C(=O)CSC1c1cccnc1
InChIInChI=1S/C20H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-15-22-19(23)17-24-20(22)18-13-12-14-21-16-18/h12-14,16,20H,2-11,15,17H2,1H3
InChIKeyXYDCLHVPLLAJCF-UHFFFAOYSA-N
MW348.56 g/mol
LogP5.58
Rot. Bonds12

About 3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one

3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one (PubChem CID 2732010) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is 3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one
PubChem CID2732010
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC Name3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCCCN1C(=O)CSC1c1cccnc1
InChIInChI=1S/C20H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-15-22-19(23)17-24-20(22)18-13-12-14-21-16-18/h12-14,16,20H,2-11,15,17H2,1H3
InChIKeyXYDCLHVPLLAJCF-UHFFFAOYSA-N
XLogP5.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one?
The IUPAC name of 3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one (CID 2732010) is 3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one is CCCCCCCCCCCCN1C(=O)CSC1c1cccnc1.
What is the InChIKey of 3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one?
The InChIKey is XYDCLHVPLLAJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-15-22-19(23)17-24-20(22)18-13-12-14-21-16-18/h12-14,16,20H,2-11,15,17H2,1H3.
What are the key properties of 3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one?
3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one has a molecular weight of 348.56 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-pyridin-3-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2732010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).