(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H17NO3S2 — CID 1275129

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc3c(c2)OCO3)SC(=S)N1C1CCCCC1
InChIInChI=1S/C17H17NO3S2/c19-16-15(9-11-6-7-13-14(8-11)21-10-20-13)23-17(22)18(16)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2/b15-9+
InChIKeyGSHNXBHHDWKLDN-OQLLNIDSSA-N
MW347.46 g/mol
LogP3.95
Rot. Bonds2

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1275129) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1275129
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc3c(c2)OCO3)SC(=S)N1C1CCCCC1
InChIInChI=1S/C17H17NO3S2/c19-16-15(9-11-6-7-13-14(8-11)21-10-20-13)23-17(22)18(16)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2/b15-9+
InChIKeyGSHNXBHHDWKLDN-OQLLNIDSSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-cyclohexylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929882
5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5166618
(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357362
3-cyclopentyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4895693
(5E)-3-cyclopentyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947617
(5E)-3-cyclohexyl-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1341138
3-cyclohexyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4033615
(5E)-3-cyclohexyl-5-[[4-(4-fluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453201
3-cyclopentyl-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3256788
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4158038

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1275129) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc3c(c2)OCO3)SC(=S)N1C1CCCCC1.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GSHNXBHHDWKLDN-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H17NO3S2/c19-16-15(9-11-6-7-13-14(8-11)21-10-20-13)23-17(22)18(16)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2/b15-9+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 347.46 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1275129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).