2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one

C14H22N4OS2 — CID 71368583

IUPAC2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1nnc(CCCCCCCCC)s1
InChIInChI=1S/C14H22N4OS2/c1-2-3-4-5-6-7-8-9-11-16-17-14(21-11)18-12(19)10-20-13(18)15/h15H,2-10H2,1H3/b15-13-
InChIKeyNZWQBAZXHZPJFN-SQFISAMPSA-N
MW326.49 g/mol
LogP3.85
Rot. Bonds9

About 2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one

2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one (PubChem CID 71368583) has the molecular formula C14H22N4OS2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
PubChem CID71368583
Molecular FormulaC14H22N4OS2
Molecular Weight326.49 g/mol
Exact Mass326.12
IUPAC Name2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1nnc(CCCCCCCCC)s1
InChIInChI=1S/C14H22N4OS2/c1-2-3-4-5-6-7-8-9-11-16-17-14(21-11)18-12(19)10-20-13(18)15/h15H,2-10H2,1H3/b15-13-
InChIKeyNZWQBAZXHZPJFN-SQFISAMPSA-N
XLogP3.85
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one (CID 71368583) is 2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1nnc(CCCCCCCCC)s1.
What is the InChIKey of 2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is NZWQBAZXHZPJFN-SQFISAMPSA-N. The full InChI is InChI=1S/C14H22N4OS2/c1-2-3-4-5-6-7-8-9-11-16-17-14(21-11)18-12(19)10-20-13(18)15/h15H,2-10H2,1H3/b15-13-.
What are the key properties of 2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one?
2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 326.49 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 71368583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).