(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H10ClNO3S2 — CID 5287127

IUPAC(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc3c(cc2Cl)OCO3)SC1=S
InChIInChI=1S/C13H10ClNO3S2/c1-2-15-12(16)11(20-13(15)19)4-7-3-9-10(5-8(7)14)18-6-17-9/h3-5H,2,6H2,1H3/b11-4+
InChIKeyHFSTZIBNCNSJIS-NYYWCZLTSA-N
MW327.81 g/mol
LogP3.29
Rot. Bonds2

About (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5287127) has the molecular formula C13H10ClNO3S2 and a molecular weight of 327.81 g/mol. Its IUPAC name is (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5287127
Molecular FormulaC13H10ClNO3S2
Molecular Weight327.81 g/mol
Exact Mass326.98
IUPAC Name(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc3c(cc2Cl)OCO3)SC1=S
InChIInChI=1S/C13H10ClNO3S2/c1-2-15-12(16)11(20-13(15)19)4-7-3-9-10(5-8(7)14)18-6-17-9/h3-5H,2,6H2,1H3/b11-4+
InChIKeyHFSTZIBNCNSJIS-NYYWCZLTSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.29
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

(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2286285
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1297381
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894633
(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873200
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262951
(5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126016311
(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2248075
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654
(5E)-5-[(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19582417
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844239
(5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2190688

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5287127) is (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc3c(cc2Cl)OCO3)SC1=S.
What is the InChIKey of (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HFSTZIBNCNSJIS-NYYWCZLTSA-N. The full InChI is InChI=1S/C13H10ClNO3S2/c1-2-15-12(16)11(20-13(15)19)4-7-3-9-10(5-8(7)14)18-6-17-9/h3-5H,2,6H2,1H3/b11-4+.
What are the key properties of (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 327.81 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5287127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).