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

C25H21NO4S2 — CID 4529782

IUPAC5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(OCCOc2ccccc2)c(C=C2SC(=S)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C25H21NO4S2/c1-28-21-12-13-22(30-15-14-29-20-10-6-3-7-11-20)18(16-21)17-23-24(27)26(25(31)32-23)19-8-4-2-5-9-19/h2-13,16-17H,14-15H2,1H3
InChIKeyGNOXPIXNRWPFRV-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.56
Rot. Bonds8

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

5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4529782) has the molecular formula C25H21NO4S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4529782
Molecular FormulaC25H21NO4S2
Molecular Weight463.58 g/mol
Exact Mass463.09
IUPAC Name5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(OCCOc2ccccc2)c(C=C2SC(=S)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C25H21NO4S2/c1-28-21-12-13-22(30-15-14-29-20-10-6-3-7-11-20)18(16-21)17-23-24(27)26(25(31)32-23)19-8-4-2-5-9-19/h2-13,16-17H,14-15H2,1H3
InChIKeyGNOXPIXNRWPFRV-UHFFFAOYSA-N
XLogP5.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278045
5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2923237
5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3874166
3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27417896
(5Z)-5-[(2,5-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134108785
5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3999139
(5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6143227
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
3-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4265202
3-(4-chlorophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1347612
(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 41294392
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4529782) is 5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(OCCOc2ccccc2)c(C=C2SC(=S)N(c3ccccc3)C2=O)c1.
What is the InChIKey of 5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GNOXPIXNRWPFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S2/c1-28-21-12-13-22(30-15-14-29-20-10-6-3-7-11-20)18(16-21)17-23-24(27)26(25(31)32-23)19-8-4-2-5-9-19/h2-13,16-17H,14-15H2,1H3.
What are the key properties of 5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 463.58 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4529782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).