2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one

C16H28N2O2S — CID 136503036

IUPAC2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one
SMILESCCCCCCCC/N=C1/NC(=O)C(C2CCOCC2)S1
InChIInChI=1S/C16H28N2O2S/c1-2-3-4-5-6-7-10-17-16-18-15(19)14(21-16)13-8-11-20-12-9-13/h13-14H,2-12H2,1H3,(H,17,18,19)
InChIKeyVKXMFNNBVJRLSE-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.36
Rot. Bonds8

About 2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one

2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one (PubChem CID 136503036) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one
PubChem CID136503036
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one
SMILESCCCCCCCC/N=C1/NC(=O)C(C2CCOCC2)S1
InChIInChI=1S/C16H28N2O2S/c1-2-3-4-5-6-7-10-17-16-18-15(19)14(21-16)13-8-11-20-12-9-13/h13-14H,2-12H2,1H3,(H,17,18,19)
InChIKeyVKXMFNNBVJRLSE-UHFFFAOYSA-N
XLogP3.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one (CID 136503036) is 2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one is CCCCCCCC/N=C1/NC(=O)C(C2CCOCC2)S1.
What is the InChIKey of 2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one?
The InChIKey is VKXMFNNBVJRLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-2-3-4-5-6-7-10-17-16-18-15(19)14(21-16)13-8-11-20-12-9-13/h13-14H,2-12H2,1H3,(H,17,18,19).
What are the key properties of 2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one?
2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one has a molecular weight of 312.48 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylimino-5-(oxan-4-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 136503036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).