5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H12N2O4S2 — CID 154306838

IUPAC5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc2cncc(-c3ccc4c(c3)COCO4)c2o1
InChIInChI=1S/C19H12N2O4S2/c22-18-16(27-19(26)21-18)5-13-4-11-6-20-7-14(17(11)25-13)10-1-2-15-12(3-10)8-23-9-24-15/h1-7H,8-9H2,(H,21,22,26)
InChIKeyXVSSAKOSEOTVQA-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.85
Rot. Bonds2

About 5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 154306838) has the molecular formula C19H12N2O4S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID154306838
Molecular FormulaC19H12N2O4S2
Molecular Weight396.45 g/mol
Exact Mass396.02
IUPAC Name5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc2cncc(-c3ccc4c(c3)COCO4)c2o1
InChIInChI=1S/C19H12N2O4S2/c22-18-16(27-19(26)21-18)5-13-4-11-6-20-7-14(17(11)25-13)10-1-2-15-12(3-10)8-23-9-24-15/h1-7H,8-9H2,(H,21,22,26)
InChIKeyXVSSAKOSEOTVQA-UHFFFAOYSA-N
XLogP3.85
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.85
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

(5Z)-5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090608
(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
(5E)-5-[[7-(3-fluoro-4-hydroxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090641
(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-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090388
(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
N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
CID 140751537
(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-(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-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-(3-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090460

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 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) is 5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cc2cncc(-c3ccc4c(c3)COCO4)c2o1.
What is the InChIKey of 5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XVSSAKOSEOTVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4S2/c22-18-16(27-19(26)21-18)5-13-4-11-6-20-7-14(17(11)25-13)10-1-2-15-12(3-10)8-23-9-24-15/h1-7H,8-9H2,(H,21,22,26).
What are the key properties of 5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 396.45 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 154306838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).