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

C26H23NO3S2 — CID 4043050

IUPAC5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(OCCCOc2cccc(C=C3SC(=S)N(c4ccccc4)C3=O)c2)cc1
InChIInChI=1S/C26H23NO3S2/c1-19-11-13-22(14-12-19)29-15-6-16-30-23-10-5-7-20(17-23)18-24-25(28)27(26(31)32-24)21-8-3-2-4-9-21/h2-5,7-14,17-18H,6,15-16H2,1H3
InChIKeyLXCDGUZBTXMBQF-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.25
Rot. Bonds8

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

5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4043050) has the molecular formula C26H23NO3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4043050
Molecular FormulaC26H23NO3S2
Molecular Weight461.61 g/mol
Exact Mass461.11
IUPAC Name5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(OCCCOc2cccc(C=C3SC(=S)N(c4ccccc4)C3=O)c2)cc1
InChIInChI=1S/C26H23NO3S2/c1-19-11-13-22(14-12-19)29-15-6-16-30-23-10-5-7-20(17-23)18-24-25(28)27(26(31)32-24)21-8-3-2-4-9-21/h2-5,7-14,17-18H,6,15-16H2,1H3
InChIKeyLXCDGUZBTXMBQF-UHFFFAOYSA-N
XLogP6.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278045
(5Z)-5-[[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6520050
(5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124644900
3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2788975
3-(4-fluorophenyl)-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2923168
3-(4-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514540
(5E)-3-(4-ethoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522903
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
2-[3-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2289591
(5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351101
3-[3-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413570
(5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357816

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4043050) is 5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(OCCCOc2cccc(C=C3SC(=S)N(c4ccccc4)C3=O)c2)cc1.
What is the InChIKey of 5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LXCDGUZBTXMBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3S2/c1-19-11-13-22(14-12-19)29-15-6-16-30-23-10-5-7-20(17-23)18-24-25(28)27(26(31)32-24)21-8-3-2-4-9-21/h2-5,7-14,17-18H,6,15-16H2,1H3.
What are the key properties of 5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 461.61 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4043050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).