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

C26H26F3NO2S2 — CID 21037384

IUPAC(5Z)-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)NC3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H26F3NO2S2/c1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-20(17)32-26(27,28)29)12-21-22(31)30-23(33)34-21/h6-7,10-13H,8-9H2,1-5H3,(H,30,31,33)/b21-12-
InChIKeyRVJABAHNSQZTNJ-MTJSOVHGSA-N
MW505.63 g/mol
LogP7.40
Rot. Bonds3

About (5Z)-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)-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 21037384) has the molecular formula C26H26F3NO2S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is (5Z)-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)-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 CID21037384
Molecular FormulaC26H26F3NO2S2
Molecular Weight505.63 g/mol
Exact Mass505.14
IUPAC Name(5Z)-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)NC3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H26F3NO2S2/c1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-20(17)32-26(27,28)29)12-21-22(31)30-23(33)34-21/h6-7,10-13H,8-9H2,1-5H3,(H,30,31,33)/b21-12-
InChIKeyRVJABAHNSQZTNJ-MTJSOVHGSA-N
XLogP7.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 57.40
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-[[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

(Z)-5-((2''-(trifluoromethoxy)biphenyl-3-yl)methylene)thiazolidine-2,4-dione
CID 10021733
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
(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
(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
(5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione
CID 10245887
(5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one
CID 71681391

Frequently Asked Questions

What is the IUPAC name of (5Z)-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)-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 21037384) is (5Z)-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)-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)-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)NC3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C.
What is the InChIKey of (5Z)-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 RVJABAHNSQZTNJ-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H26F3NO2S2/c1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-20(17)32-26(27,28)29)12-21-22(31)30-23(33)34-21/h6-7,10-13H,8-9H2,1-5H3,(H,30,31,33)/b21-12-.
What are the key properties of (5Z)-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)-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 505.63 g/mol, XLogP of 7.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-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 21037384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).