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

C22H23NO2S2 — CID 173120459

IUPAC5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCc1ccc(OCc2ccc(C=C3SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C22H23NO2S2/c1-2-3-4-5-16-10-12-19(13-11-16)25-15-18-8-6-17(7-9-18)14-20-21(24)23-22(26)27-20/h6-14H,2-5,15H2,1H3,(H,23,24,26)
InChIKeyWRBLJEOQZYJBDN-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.49
Rot. Bonds8

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

5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 173120459) has the molecular formula C22H23NO2S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID173120459
Molecular FormulaC22H23NO2S2
Molecular Weight397.57 g/mol
Exact Mass397.12
IUPAC Name5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCc1ccc(OCc2ccc(C=C3SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C22H23NO2S2/c1-2-3-4-5-16-10-12-19(13-11-16)25-15-18-8-6-17(7-9-18)14-20-21(24)23-22(26)27-20/h6-14H,2-5,15H2,1H3,(H,23,24,26)
InChIKeyWRBLJEOQZYJBDN-UHFFFAOYSA-N
XLogP5.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614508
(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191281
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
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191198
5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87615186
(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-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3791203
(5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614900

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 173120459) is 5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCc1ccc(OCc2ccc(C=C3SC(=S)NC3=O)cc2)cc1.
What is the InChIKey of 5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WRBLJEOQZYJBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S2/c1-2-3-4-5-16-10-12-19(13-11-16)25-15-18-8-6-17(7-9-18)14-20-21(24)23-22(26)27-20/h6-14H,2-5,15H2,1H3,(H,23,24,26).
What are the key properties of 5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 397.57 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 173120459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).