(5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H19NO2S2 — CID 10223732

IUPAC(5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1(C)COc2ccc(-c3ccc4cc(/C=C5/SC(=S)NC5=O)ccc4c3)cc21
InChIInChI=1S/C24H19NO2S2/c1-24(2)13-27-20-8-7-18(12-19(20)24)17-6-5-15-9-14(3-4-16(15)11-17)10-21-22(26)25-23(28)29-21/h3-12H,13H2,1-2H3,(H,25,26,28)/b21-10+
InChIKeyVHUYCDJPJQBRHD-UFFVCSGVSA-N
MW417.56 g/mol
LogP5.67
Rot. Bonds2

About (5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 10223732) has the molecular formula C24H19NO2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is (5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID10223732
Molecular FormulaC24H19NO2S2
Molecular Weight417.56 g/mol
Exact Mass417.09
IUPAC Name(5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1(C)COc2ccc(-c3ccc4cc(/C=C5/SC(=S)NC5=O)ccc4c3)cc21
InChIInChI=1S/C24H19NO2S2/c1-24(2)13-27-20-8-7-18(12-19(20)24)17-6-5-15-9-14(3-4-16(15)11-17)10-21-22(26)25-23(28)29-21/h3-12H,13H2,1-2H3,(H,25,26,28)/b21-10+
InChIKeyVHUYCDJPJQBRHD-UFFVCSGVSA-N
XLogP5.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.67
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'}

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Related Compounds

(5Z)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58765606
(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94654619
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688418
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
5-[(2,2-dimethylchromen-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75240741
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 25067908
(2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
CID 91084442
(5Z)-5-[[4-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58644580
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-(2,1,3-benzoxadiazol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 70684331
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 10223732) is (5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1(C)COc2ccc(-c3ccc4cc(/C=C5/SC(=S)NC5=O)ccc4c3)cc21.
What is the InChIKey of (5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VHUYCDJPJQBRHD-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H19NO2S2/c1-24(2)13-27-20-8-7-18(12-19(20)24)17-6-5-15-9-14(3-4-16(15)11-17)10-21-22(26)25-23(28)29-21/h3-12H,13H2,1-2H3,(H,25,26,28)/b21-10+.
What are the key properties of (5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.56 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 10223732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).