(5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H28FNO2S2 — CID 23559993

IUPAC(5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H28FNO2S2/c1-14-11-17-18(26(4,5)10-9-25(17,2)3)13-16(14)21-19(30-6)8-7-15(22(21)27)12-20-23(29)28-24(31)32-20/h7-8,11-13H,9-10H2,1-6H3,(H,28,29,31)/b20-12-
InChIKeyIRERRKINKCCXOT-NDENLUEZSA-N
MW469.65 g/mol
LogP6.65
Rot. Bonds3

About (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23559993) has the molecular formula C26H28FNO2S2 and a molecular weight of 469.65 g/mol. Its IUPAC name is (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23559993
Molecular FormulaC26H28FNO2S2
Molecular Weight469.65 g/mol
Exact Mass469.15
IUPAC Name(5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H28FNO2S2/c1-14-11-17-18(26(4,5)10-9-25(17,2)3)13-16(14)21-19(30-6)8-7-15(22(21)27)12-20-23(29)28-24(31)32-20/h7-8,11-13H,9-10H2,1-6H3,(H,28,29,31)/b20-12-
InChIKeyIRERRKINKCCXOT-NDENLUEZSA-N
XLogP6.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.65
H-Bond Donors ≤ 51
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'}

Analyze (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

5-(4-Benzyloxy-biphenyl-3-ylmethylene)-2-thioxo-thiazolidin-4-one
CID 44395081
5-((3-(Benzyloxy)naphthalen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 44411721
5-[1-[3-(Biphenyl-4-ylmethoxy)-naphthalen-2-yl]-methylidene]-2-thioxo-thiazolidin-4-one
CID 44411825
5-((3-(2-Chloro-6-fluorobenzyloxy)naphthalen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 44411827
5-({3-[(2,4-Difluorophenoxy)methyl]-4-methoxyphenyl}methylene)-2-thioxo-1,3-th iazolidin-4-one
CID 1235965
(5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10429052
(5Z)-5-[(5-methyl-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44395039
(5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44395042
(5Z)-5-[[5-(4-tert-butylphenyl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44395127
(5Z)-5-[[5-(4-tert-butylphenyl)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44395225
(Z)-5-{[4-(4-trifluoromethylbenzyloxy)-3-phenyl]benzylidene}thiazolidine-2,4-dione
CID 45482857
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206922

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23559993) is (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2\SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IRERRKINKCCXOT-NDENLUEZSA-N. The full InChI is InChI=1S/C26H28FNO2S2/c1-14-11-17-18(26(4,5)10-9-25(17,2)3)13-16(14)21-19(30-6)8-7-15(22(21)27)12-20-23(29)28-24(31)32-20/h7-8,11-13H,9-10H2,1-6H3,(H,28,29,31)/b20-12-.
What are the key properties of (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 469.65 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23559993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).