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

C14H19NOS2 — CID 2145794

IUPAC(5E)-5-[[(1R)-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-/m0/s1
InChIKeyIZXBODQUOMRHIG-SERMCNLOSA-N
MW281.45 g/mol
LogP3.74
Rot. Bonds3

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

(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2145794) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is (5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2145794
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name(5E)-5-[[(1R)-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-/m0/s1
InChIKeyIZXBODQUOMRHIG-SERMCNLOSA-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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Related Compounds

(5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145791
(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145789
(5E)-5-(cyclohex-3-en-1-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243512
2-[(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 40531120
5-(cyclohex-3-en-1-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926209
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6524243
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6524974
(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7365786
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90935309
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2181127
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044274

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2145794) is (5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[(1R)-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 (5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IZXBODQUOMRHIG-SERMCNLOSA-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-/m0/s1.
What are the key properties of (5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[(1R)-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 (5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2145794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).