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

C18H11F2NO4S2 — CID 76728295

IUPAC3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc(O)c2)SC(=S)N1Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H11F2NO4S2/c19-18(20)24-13-5-4-11(7-14(13)25-18)9-21-16(23)15(27-17(21)26)8-10-2-1-3-12(22)6-10/h1-8,22H,9H2
InChIKeyMBPQPSKIORQDSX-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.12
Rot. Bonds3

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

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 76728295) has the molecular formula C18H11F2NO4S2 and a molecular weight of 407.42 g/mol. Its IUPAC name is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID76728295
Molecular FormulaC18H11F2NO4S2
Molecular Weight407.42 g/mol
Exact Mass407.01
IUPAC Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc(O)c2)SC(=S)N1Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H11F2NO4S2/c19-18(20)24-13-5-4-11(7-14(13)25-18)9-21-16(23)15(27-17(21)26)8-10-2-1-3-12(22)6-10/h1-8,22H,9H2
InChIKeyMBPQPSKIORQDSX-UHFFFAOYSA-N
XLogP4.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.12
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

3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76728297
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7729974
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429187
3-[(4-bromophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5067940
(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 1361730
(5Z)-5-[[3-(morpholine-4-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 162610715
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16629010
2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 16629896
3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926186
4-[[2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 16629266
2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126262274

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 76728295) is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(2,2-difluoro-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)N1Cc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MBPQPSKIORQDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2NO4S2/c19-18(20)24-13-5-4-11(7-14(13)25-18)9-21-16(23)15(27-17(21)26)8-10-2-1-3-12(22)6-10/h1-8,22H,9H2.
What are the key properties of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 407.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 76728295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).