(5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H23NOS2 — CID 2129765

IUPAC(5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)/C(=C\[C@@H]2CC=CCC2)SC1=S
InChIInChI=1S/C16H23NOS2/c1-2-3-4-8-11-17-15(18)14(20-16(17)19)12-13-9-6-5-7-10-13/h5-6,12-13H,2-4,7-11H2,1H3/b14-12+/t13-/m1/s1
InChIKeyGEQWFEWQSIEFKT-MNWMYKRDSA-N
MW309.50 g/mol
LogP4.67
Rot. Bonds6

About (5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2129765) has the molecular formula C16H23NOS2 and a molecular weight of 309.50 g/mol. Its IUPAC name is (5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2129765
Molecular FormulaC16H23NOS2
Molecular Weight309.50 g/mol
Exact Mass309.12
IUPAC Name(5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)/C(=C\[C@@H]2CC=CCC2)SC1=S
InChIInChI=1S/C16H23NOS2/c1-2-3-4-8-11-17-15(18)14(20-16(17)19)12-13-9-6-5-7-10-13/h5-6,12-13H,2-4,7-11H2,1H3/b14-12+/t13-/m1/s1
InChIKeyGEQWFEWQSIEFKT-MNWMYKRDSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2129765) is (5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)/C(=C\[C@@H]2CC=CCC2)SC1=S.
What is the InChIKey of (5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GEQWFEWQSIEFKT-MNWMYKRDSA-N. The full InChI is InChI=1S/C16H23NOS2/c1-2-3-4-8-11-17-15(18)14(20-16(17)19)12-13-9-6-5-7-10-13/h5-6,12-13H,2-4,7-11H2,1H3/b14-12+/t13-/m1/s1.
What are the key properties of (5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 309.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2129765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).