(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H13NO3S2 — CID 2063654

IUPAC(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)SC1=S
InChIInChI=1S/C14H13NO3S2/c1-2-15-13(16)12(20-14(15)19)8-9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7-8H,2,5-6H2,1H3/b12-8-
InChIKeyYVXHGHFOOUPUBQ-WQLSENKSSA-N
MW307.40 g/mol
LogP2.68
Rot. Bonds2

About (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2063654) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2063654
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)SC1=S
InChIInChI=1S/C14H13NO3S2/c1-2-15-13(16)12(20-14(15)19)8-9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7-8H,2,5-6H2,1H3/b12-8-
InChIKeyYVXHGHFOOUPUBQ-WQLSENKSSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.68
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

6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648196
6-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648194
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
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
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341899
(2S)-2-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152975
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-cyclohexylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929882

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2063654) is (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)SC1=S.
What is the InChIKey of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YVXHGHFOOUPUBQ-WQLSENKSSA-N. The full InChI is InChI=1S/C14H13NO3S2/c1-2-15-13(16)12(20-14(15)19)8-9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7-8H,2,5-6H2,1H3/b12-8-.
What are the key properties of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 307.40 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2063654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).