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

C18H12ClNO4S2 — CID 76728297

IUPAC3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc(O)c2)SC(=S)N1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H12ClNO4S2/c19-13-7-15-14(23-9-24-15)6-11(13)8-20-17(22)16(26-18(20)25)5-10-2-1-3-12(21)4-10/h1-7,21H,8-9H2
InChIKeyJGUOXANNYONLEK-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.18
Rot. Bonds3

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

3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 76728297) has the molecular formula C18H12ClNO4S2 and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID76728297
Molecular FormulaC18H12ClNO4S2
Molecular Weight405.88 g/mol
Exact Mass404.99
IUPAC Name3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc(O)c2)SC(=S)N1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H12ClNO4S2/c19-13-7-15-14(23-9-24-15)6-11(13)8-20-17(22)16(26-18(20)25)5-10-2-1-3-12(21)4-10/h1-7,21H,8-9H2
InChIKeyJGUOXANNYONLEK-UHFFFAOYSA-N
XLogP4.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668472
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640691
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232307
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2286285
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76728295
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640707
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668189
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640711
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668018
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7729974

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 76728297) is 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cccc(O)c2)SC(=S)N1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JGUOXANNYONLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO4S2/c19-13-7-15-14(23-9-24-15)6-11(13)8-20-17(22)16(26-18(20)25)5-10-2-1-3-12(21)4-10/h1-7,21H,8-9H2.
What are the key properties of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 405.88 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 76728297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).