(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H15NO2S2 — CID 126345784

IUPAC(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@H](C)Oc1ccc(/C=C2/SC(=S)NC2=O)cc1
InChIInChI=1S/C14H15NO2S2/c1-3-9(2)17-11-6-4-10(5-7-11)8-12-13(16)15-14(18)19-12/h4-9H,3H2,1-2H3,(H,15,16,18)/b12-8+/t9-/m0/s1
InChIKeyKBORNZNXPFWNEK-KWINOFQJSA-N
MW293.41 g/mol
LogP3.35
Rot. Bonds4

About (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345784) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126345784
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@H](C)Oc1ccc(/C=C2/SC(=S)NC2=O)cc1
InChIInChI=1S/C14H15NO2S2/c1-3-9(2)17-11-6-4-10(5-7-11)8-12-13(16)15-14(18)19-12/h4-9H,3H2,1-2H3,(H,15,16,18)/b12-8+/t9-/m0/s1
InChIKeyKBORNZNXPFWNEK-KWINOFQJSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277541
(5E)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201262
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080290
(5Z)-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344651
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351916
(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614508
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629
(5E)-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
5-[[4-(2-propan-2-ylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 86623145

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345784) is (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@H](C)Oc1ccc(/C=C2/SC(=S)NC2=O)cc1.
What is the InChIKey of (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KBORNZNXPFWNEK-KWINOFQJSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-3-9(2)17-11-6-4-10(5-7-11)8-12-13(16)15-14(18)19-12/h4-9H,3H2,1-2H3,(H,15,16,18)/b12-8+/t9-/m0/s1.
What are the key properties of (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 293.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).