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

C27H28F3NO2S2 — CID 10152579

IUPAC(5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc2c(cc1-c1cc(/C=C3\SC(=S)N(C)C3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H28F3NO2S2/c1-15-11-19-20(26(4,5)10-9-25(19,2)3)14-17(15)18-12-16(7-8-21(18)33-27(28,29)30)13-22-23(32)31(6)24(34)35-22/h7-8,11-14H,9-10H2,1-6H3/b22-13-
InChIKeyJFKPSROXNLSHEC-XKZIYDEJSA-N
MW519.65 g/mol
LogP7.74
Rot. Bonds3

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

(5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 10152579) has the molecular formula C27H28F3NO2S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID10152579
Molecular FormulaC27H28F3NO2S2
Molecular Weight519.65 g/mol
Exact Mass519.15
IUPAC Name(5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc2c(cc1-c1cc(/C=C3\SC(=S)N(C)C3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H28F3NO2S2/c1-15-11-19-20(26(4,5)10-9-25(19,2)3)14-17(15)18-12-16(7-8-21(18)33-27(28,29)30)13-22-23(32)31(6)24(34)35-22/h7-8,11-14H,9-10H2,1-6H3/b22-13-
InChIKeyJFKPSROXNLSHEC-XKZIYDEJSA-N
XLogP7.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 57.74
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'}

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

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Related Compounds

(5Z)-5-[[5-(4-tert-butylphenyl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44395127
(5Z)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44404071
36YL7Lpv9D
CID 157010697
(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1911261
(5E)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 9803971
(5E)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 9804819
(5Z)-5-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 9847579
(5Z)-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 9848390
(5E)-5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 9868528
(5Z)-5-[[4-ethoxy-2,5-difluoro-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 9869994
(5Z)-5-[[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 9870156
(5Z)-5-[[4-methoxy-3-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 9870157

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 10152579) is (5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc2c(cc1-c1cc(/C=C3\SC(=S)N(C)C3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C.
What is the InChIKey of (5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JFKPSROXNLSHEC-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H28F3NO2S2/c1-15-11-19-20(26(4,5)10-9-25(19,2)3)14-17(15)18-12-16(7-8-21(18)33-27(28,29)30)13-22-23(32)31(6)24(34)35-22/h7-8,11-14H,9-10H2,1-6H3/b22-13-.
What are the key properties of (5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.65 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 10152579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).