(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO3S2 — CID 1344651

IUPAC(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@H](COc1ccccc1)COc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIInChI=1S/C20H19NO3S2/c1-14(12-23-16-5-3-2-4-6-16)13-24-17-9-7-15(8-10-17)11-18-19(22)21-20(25)26-18/h2-11,14H,12-13H2,1H3,(H,21,22,25)/b18-11-/t14-/m1/s1
InChIKeyMYVXVSGTKLSJEO-JVVDOCDTSA-N
MW385.51 g/mol
LogP4.27
Rot. Bonds7

About (5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1344651) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1344651
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@H](COc1ccccc1)COc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIInChI=1S/C20H19NO3S2/c1-14(12-23-16-5-3-2-4-6-16)13-24-17-9-7-15(8-10-17)11-18-19(22)21-20(25)26-18/h2-11,14H,12-13H2,1H3,(H,21,22,25)/b18-11-/t14-/m1/s1
InChIKeyMYVXVSGTKLSJEO-JVVDOCDTSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614508
(5E)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201262
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277541
(5Z)-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345784
(5E)-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
5-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906659
5-[[4-(2-propan-2-ylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 86623145
N-benzyl-2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 51353661
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1344651) is (5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@H](COc1ccccc1)COc1ccc(/C=C2\SC(=S)NC2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MYVXVSGTKLSJEO-JVVDOCDTSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-14(12-23-16-5-3-2-4-6-16)13-24-17-9-7-15(8-10-17)11-18-19(22)21-20(25)26-18/h2-11,14H,12-13H2,1H3,(H,21,22,25)/b18-11-/t14-/m1/s1.
What are the key properties of (5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1344651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).