(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21NO3S2 — CID 87614508

IUPAC(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)COc1ccc(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C21H21NO3S2/c1-14(2)12-24-17-9-5-16(6-10-17)13-25-18-7-3-15(4-8-18)11-19-20(23)22-21(26)27-19/h3-11,14H,12-13H2,1-2H3,(H,22,23,26)/b19-11-
InChIKeyGCXXATUVKFCTBT-ODLFYWEKSA-N
MW399.54 g/mol
LogP4.79
Rot. Bonds7

About (5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87614508) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87614508
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)COc1ccc(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C21H21NO3S2/c1-14(2)12-24-17-9-5-16(6-10-17)13-25-18-7-3-15(4-8-18)11-19-20(23)22-21(26)27-19/h3-11,14H,12-13H2,1-2H3,(H,22,23,26)/b19-11-
InChIKeyGCXXATUVKFCTBT-ODLFYWEKSA-N
XLogP4.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.79
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

5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173120459
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344651
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
(5E)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201262
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191198
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191281
(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-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87614508) is (5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)COc1ccc(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)cc1.
What is the InChIKey of (5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GCXXATUVKFCTBT-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-14(2)12-24-17-9-5-16(6-10-17)13-25-18-7-3-15(4-8-18)11-19-20(23)22-21(26)27-19/h3-11,14H,12-13H2,1-2H3,(H,22,23,26)/b19-11-.
What are the key properties of (5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87614508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).