ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate

C20H14N2O5S — CID 154109120

IUPACethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cncc3cc(C=C4SC(=O)NC4=O)oc23)c1
InChIInChI=1S/C20H14N2O5S/c1-2-26-19(24)12-5-3-4-11(6-12)15-10-21-9-13-7-14(27-17(13)15)8-16-18(23)22-20(25)28-16/h3-10H,2H2,1H3,(H,22,23,25)
InChIKeyDXOWTNQMAXPHML-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.00
Rot. Bonds4

About ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate

ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate (PubChem CID 154109120) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate
PubChem CID154109120
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC Nameethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cncc3cc(C=C4SC(=O)NC4=O)oc23)c1
InChIInChI=1S/C20H14N2O5S/c1-2-26-19(24)12-5-3-4-11(6-12)15-10-21-9-13-7-14(27-17(13)15)8-16-18(23)22-20(25)28-16/h3-10H,2H2,1H3,(H,22,23,25)
InChIKeyDXOWTNQMAXPHML-UHFFFAOYSA-N
XLogP4.00
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-formylfuro[3,2-c]pyridin-7-yl)benzoate
CID 118090471
5-[[7-(3-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154110495
5-[[7-(3-methylsulfanylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154203928
(5E)-5-[[7-(4-acetylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090590
3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile
CID 154155699
N-[3-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
CID 118090255
(5Z)-5-[[7-(4-hydroxy-3,5-dimethylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090369
(5Z)-5-[[7-(3-phenylmethoxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090301
(5E)-5-[[7-(4-aminophenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118089221
(5E)-5-[[7-[4-(methoxymethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090685
5-[[7-(3-chloro-4-hydroxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154167204
(5E)-5-[[7-(4-amino-3-fluorophenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090194

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate (CID 154109120) is ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate is CCOC(=O)c1cccc(-c2cncc3cc(C=C4SC(=O)NC4=O)oc23)c1.
What is the InChIKey of ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?
The InChIKey is DXOWTNQMAXPHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5S/c1-2-26-19(24)12-5-3-4-11(6-12)15-10-21-9-13-7-14(27-17(13)15)8-16-18(23)22-20(25)28-16/h3-10H,2H2,1H3,(H,22,23,25).
What are the key properties of ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?
ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate has a molecular weight of 394.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate is sourced from PubChem (CID 154109120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).