(5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H8F2N2O4S2 — CID 118090276

IUPAC(5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cc2cncc(-c3ccc4c(c3)OC(F)(F)O4)c2o1
InChIInChI=1S/C18H8F2N2O4S2/c19-18(20)25-12-2-1-8(4-13(12)26-18)11-7-21-6-9-3-10(24-15(9)11)5-14-16(23)22-17(27)28-14/h1-7H,(H,22,23,27)/b14-5+
InChIKeyNWHGSHDVUFOWHZ-LHHJGKSTSA-N
MW418.40 g/mol
LogP4.31
Rot. Bonds2

About (5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 118090276) has the molecular formula C18H8F2N2O4S2 and a molecular weight of 418.40 g/mol. Its IUPAC name is (5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID118090276
Molecular FormulaC18H8F2N2O4S2
Molecular Weight418.40 g/mol
Exact Mass417.99
IUPAC Name(5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cc2cncc(-c3ccc4c(c3)OC(F)(F)O4)c2o1
InChIInChI=1S/C18H8F2N2O4S2/c19-18(20)25-12-2-1-8(4-13(12)26-18)11-7-21-6-9-3-10(24-15(9)11)5-14-16(23)22-17(27)28-14/h1-7H,(H,22,23,27)/b14-5+
InChIKeyNWHGSHDVUFOWHZ-LHHJGKSTSA-N
XLogP4.31
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-[[7-(3-fluoro-4-hydroxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090641
5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 154306838
(5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090388
(5Z)-5-[[7-(6-methyl-3-pyridinyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142717669
(5Z)-5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090736
5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 154190586
(5Z)-5-[[7-(2-methoxy-4-pyridinyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090196
(5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118089694
(5E)-5-[[7-(4-hydroxy-3,5-dimethylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090525
(5E)-5-[[7-(3-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090460
methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate
CID 118090609
N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
CID 140751537

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 118090276) is (5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1cc2cncc(-c3ccc4c(c3)OC(F)(F)O4)c2o1.
What is the InChIKey of (5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NWHGSHDVUFOWHZ-LHHJGKSTSA-N. The full InChI is InChI=1S/C18H8F2N2O4S2/c19-18(20)25-12-2-1-8(4-13(12)26-18)11-7-21-6-9-3-10(24-15(9)11)5-14-16(23)22-17(27)28-14/h1-7H,(H,22,23,27)/b14-5+.
What are the key properties of (5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 418.40 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 118090276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).