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

C16H19NO2S2 — CID 126351916

IUPAC(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CC)C2=O)cc1
InChIInChI=1S/C16H19NO2S2/c1-4-11(3)19-13-8-6-12(7-9-13)10-14-15(18)17(5-2)16(20)21-14/h6-11H,4-5H2,1-3H3/b14-10+/t11-/m1/s1
InChIKeyMBIXYHCLYSIVOM-ZTMOJVSCSA-N
MW321.47 g/mol
LogP4.09
Rot. Bonds5

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

(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351916) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126351916
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CC)C2=O)cc1
InChIInChI=1S/C16H19NO2S2/c1-4-11(3)19-13-8-6-12(7-9-13)10-14-15(18)17(5-2)16(20)21-14/h6-11H,4-5H2,1-3H3/b14-10+/t11-/m1/s1
InChIKeyMBIXYHCLYSIVOM-ZTMOJVSCSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
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'}

Analyze (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688345
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334569
3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4206074
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345277
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344706
(5Z)-3-ethyl-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350333
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126240616
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345635
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346566

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351916) is (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CC)C2=O)cc1.
What is the InChIKey of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MBIXYHCLYSIVOM-ZTMOJVSCSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-4-11(3)19-13-8-6-12(7-9-13)10-14-15(18)17(5-2)16(20)21-14/h6-11H,4-5H2,1-3H3/b14-10+/t11-/m1/s1.
What are the key properties of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 321.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).