(5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H12N2O4S — CID 118090654

IUPAC(5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(=O)c1ccc(C#Cc2cncc3cc(/C=C4/SC(=O)NC4=O)oc23)cc1
InChIInChI=1S/C21H12N2O4S/c1-12(24)14-5-2-13(3-6-14)4-7-15-10-22-11-16-8-17(27-19(15)16)9-18-20(25)23-21(26)28-18/h2-3,5-6,8-11H,1H3,(H,23,25,26)/b18-9+
InChIKeyBIWKWNJVAVNMKM-GIJQJNRQSA-N
MW388.40 g/mol
LogP3.75
Rot. Bonds2

About (5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118090654) has the molecular formula C21H12N2O4S and a molecular weight of 388.40 g/mol. Its IUPAC name is (5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118090654
Molecular FormulaC21H12N2O4S
Molecular Weight388.40 g/mol
Exact Mass388.05
IUPAC Name(5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(=O)c1ccc(C#Cc2cncc3cc(/C=C4/SC(=O)NC4=O)oc23)cc1
InChIInChI=1S/C21H12N2O4S/c1-12(24)14-5-2-13(3-6-14)4-7-15-10-22-11-16-8-17(27-19(15)16)9-18-20(25)23-21(26)28-18/h2-3,5-6,8-11H,1H3,(H,23,25,26)/b18-9+
InChIKeyBIWKWNJVAVNMKM-GIJQJNRQSA-N
XLogP3.75
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[7-[2-(3,4-difluorophenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090453
(5E)-5-[[7-(4-acetylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090590
(5Z)-5-[[7-[2-(2-hydroxyphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090722
5-[[7-[2-(3-fluorophenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154169906
(5Z)-5-[(7-pent-1-ynylfuro[3,2-c]pyridin-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 118089891
(5Z)-5-[[7-[2-(3,4-difluorophenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118089788
(5E)-2-sulfanylidene-5-[[7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 118090828
2-sulfanylidene-5-[[7-(2-thiophen-3-ylethynyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 154199942
2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 154324834
(5Z)-5-[[7-(4-hydroxy-3,5-dimethylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090369
5-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-2-methoxybenzonitrile
CID 118090415
(5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118089875

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118090654) is (5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(=O)c1ccc(C#Cc2cncc3cc(/C=C4/SC(=O)NC4=O)oc23)cc1.
What is the InChIKey of (5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BIWKWNJVAVNMKM-GIJQJNRQSA-N. The full InChI is InChI=1S/C21H12N2O4S/c1-12(24)14-5-2-13(3-6-14)4-7-15-10-22-11-16-8-17(27-19(15)16)9-18-20(25)23-21(26)28-18/h2-3,5-6,8-11H,1H3,(H,23,25,26)/b18-9+.
What are the key properties of (5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 388.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[7-[2-(4-acetylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118090654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).