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

C28H30F3NO2S2 — CID 10218179

IUPAC(5Z)-3-ethyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OC(F)(F)F)c(-c3cc4c(cc3C)C(C)(C)CCC4(C)C)c2)SC1=S
InChIInChI=1S/C28H30F3NO2S2/c1-7-32-24(33)23(36-25(32)35)14-17-8-9-22(34-28(29,30)31)19(13-17)18-15-21-20(12-16(18)2)26(3,4)10-11-27(21,5)6/h8-9,12-15H,7,10-11H2,1-6H3/b23-14-
InChIKeyUAYHCQHLRLVSEI-UCQKPKSFSA-N
MW533.68 g/mol
LogP8.13
Rot. Bonds4

About (5Z)-3-ethyl-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-ethyl-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 10218179) has the molecular formula C28H30F3NO2S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is (5Z)-3-ethyl-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-ethyl-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 CID10218179
Molecular FormulaC28H30F3NO2S2
Molecular Weight533.68 g/mol
Exact Mass533.17
IUPAC Name(5Z)-3-ethyl-5-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OC(F)(F)F)c(-c3cc4c(cc3C)C(C)(C)CCC4(C)C)c2)SC1=S
InChIInChI=1S/C28H30F3NO2S2/c1-7-32-24(33)23(36-25(32)35)14-17-8-9-22(34-28(29,30)31)19(13-17)18-15-21-20(12-16(18)2)26(3,4)10-11-27(21,5)6/h8-9,12-15H,7,10-11H2,1-6H3/b23-14-
InChIKeyUAYHCQHLRLVSEI-UCQKPKSFSA-N
XLogP8.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 58.13
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-ethyl-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-[[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
5-{3-[(2,4-Difluorophenoxy)methyl]-4-methoxybenzylidene}-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 1767787
3-Ethyl-5-[(4-methoxy-3-{[3-(trifluoromethyl)phenoxy]methyl}phenyl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 6523240
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-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-ethyl-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 10218179) is (5Z)-3-ethyl-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-ethyl-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-ethyl-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 CCN1C(=O)/C(=C/c2ccc(OC(F)(F)F)c(-c3cc4c(cc3C)C(C)(C)CCC4(C)C)c2)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-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 UAYHCQHLRLVSEI-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H30F3NO2S2/c1-7-32-24(33)23(36-25(32)35)14-17-8-9-22(34-28(29,30)31)19(13-17)18-15-21-20(12-16(18)2)26(3,4)10-11-27(21,5)6/h8-9,12-15H,7,10-11H2,1-6H3/b23-14-.
What are the key properties of (5Z)-3-ethyl-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-ethyl-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 533.68 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-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 10218179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).