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

C26H23NO2S2 — CID 4514539

IUPAC3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccccc1N1C(=O)C(=Cc2cccc(OCc3ccc(C)cc3)c2)SC1=S
InChIInChI=1S/C26H23NO2S2/c1-3-21-8-4-5-10-23(21)27-25(28)24(31-26(27)30)16-20-7-6-9-22(15-20)29-17-19-13-11-18(2)12-14-19/h4-16H,3,17H2,1-2H3
InChIKeySEHSZAIQQVFUPR-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.54
Rot. Bonds6

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

3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4514539) has the molecular formula C26H23NO2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4514539
Molecular FormulaC26H23NO2S2
Molecular Weight445.61 g/mol
Exact Mass445.12
IUPAC Name3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccccc1N1C(=O)C(=Cc2cccc(OCc3ccc(C)cc3)c2)SC1=S
InChIInChI=1S/C26H23NO2S2/c1-3-21-8-4-5-10-23(21)27-25(28)24(31-26(27)30)16-20-7-6-9-22(15-20)29-17-19-13-11-18(2)12-14-19/h4-16H,3,17H2,1-2H3
InChIKeySEHSZAIQQVFUPR-UHFFFAOYSA-N
XLogP6.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.54
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'}

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Related Compounds

3-(4-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514540
(5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838933
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836899
3-(2-ethylphenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514327
3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2788975
(5E)-3-(4-ethoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522903
5-benzylidene-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514260
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528349
(5Z)-3-(4-hydroxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840264
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528239
(5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18837383
5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4043050

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4514539) is 3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccccc1N1C(=O)C(=Cc2cccc(OCc3ccc(C)cc3)c2)SC1=S.
What is the InChIKey of 3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SEHSZAIQQVFUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2S2/c1-3-21-8-4-5-10-23(21)27-25(28)24(31-26(27)30)16-20-7-6-9-22(15-20)29-17-19-13-11-18(2)12-14-19/h4-16H,3,17H2,1-2H3.
What are the key properties of 3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 445.61 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4514539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).