5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C28H18F3NO2S2 — CID 3628776

IUPAC5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc(OCc3cccc4ccccc34)c2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H18F3NO2S2/c29-28(30,31)21-10-5-11-22(16-21)32-26(33)25(36-27(32)35)15-18-6-3-12-23(14-18)34-17-20-9-4-8-19-7-1-2-13-24(19)20/h1-16H,17H2
InChIKeyZRJSBFMSOPWFPX-UHFFFAOYSA-N
MW521.59 g/mol
LogP7.84
Rot. Bonds5

About 5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 3628776) has the molecular formula C28H18F3NO2S2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID3628776
Molecular FormulaC28H18F3NO2S2
Molecular Weight521.59 g/mol
Exact Mass521.07
IUPAC Name5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc(OCc3cccc4ccccc34)c2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H18F3NO2S2/c29-28(30,31)21-10-5-11-22(16-21)32-26(33)25(36-27(32)35)15-18-6-3-12-23(14-18)34-17-20-9-4-8-19-7-1-2-13-24(19)20/h1-16H,17H2
InChIKeyZRJSBFMSOPWFPX-UHFFFAOYSA-N
XLogP7.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 57.84
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

(5E)-3-(3-fluorophenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872175
(5E)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872144
(5Z)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126356281
3-(3-fluorophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4098706
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126357847
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
(5Z)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1205963
(5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126337655
(5E)-3-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336098
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
N-(3,4-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126256567
(5E)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126334313

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 3628776) is 5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1C(=Cc2cccc(OCc3cccc4ccccc34)c2)SC(=S)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is ZRJSBFMSOPWFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3NO2S2/c29-28(30,31)21-10-5-11-22(16-21)32-26(33)25(36-27(32)35)15-18-6-3-12-23(14-18)34-17-20-9-4-8-19-7-1-2-13-24(19)20/h1-16H,17H2.
What are the key properties of 5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 521.59 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3628776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).