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

C14H19NOS2 — CID 2145789

IUPAC(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S
InChIInChI=1S/C14H19NOS2/c1-10(2)9-15-13(16)12(18-14(15)17)8-11-6-4-3-5-7-11/h3-4,8,10-11H,5-7,9H2,1-2H3/b12-8-/t11-/m1/s1
InChIKeyIZXBODQUOMRHIG-HQQGHWSLSA-N
MW281.45 g/mol
LogP3.74
Rot. Bonds3

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

(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2145789) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2145789
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S
InChIInChI=1S/C14H19NOS2/c1-10(2)9-15-13(16)12(18-14(15)17)8-11-6-4-3-5-7-11/h3-4,8,10-11H,5-7,9H2,1-2H3/b12-8-/t11-/m1/s1
InChIKeyIZXBODQUOMRHIG-HQQGHWSLSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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 (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2145789) is (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S.
What is the InChIKey of (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IZXBODQUOMRHIG-HQQGHWSLSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-10(2)9-15-13(16)12(18-14(15)17)8-11-6-4-3-5-7-11/h3-4,8,10-11H,5-7,9H2,1-2H3/b12-8-/t11-/m1/s1.
What are the key properties of (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 281.45 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2145789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).