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

C18H9N3O3S — CID 154155699

IUPAC3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2cncc3cc(C=C4SC(=O)NC4=O)oc23)c1
InChIInChI=1S/C18H9N3O3S/c19-7-10-2-1-3-11(4-10)14-9-20-8-12-5-13(24-16(12)14)6-15-17(22)21-18(23)25-15/h1-6,8-9H,(H,21,22,23)
InChIKeyWCOGMARAHDEXAL-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.69
Rot. Bonds2

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

3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile (PubChem CID 154155699) has the molecular formula C18H9N3O3S and a molecular weight of 347.36 g/mol. Its IUPAC name is 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile
PubChem CID154155699
Molecular FormulaC18H9N3O3S
Molecular Weight347.36 g/mol
Exact Mass347.04
IUPAC Name3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2cncc3cc(C=C4SC(=O)NC4=O)oc23)c1
InChIInChI=1S/C18H9N3O3S/c19-7-10-2-1-3-11(4-10)14-9-20-8-12-5-13(24-16(12)14)6-15-17(22)21-18(23)25-15/h1-6,8-9H,(H,21,22,23)
InChIKeyWCOGMARAHDEXAL-UHFFFAOYSA-N
XLogP3.69
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile?
The IUPAC name of 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile (CID 154155699) is 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile.
What is the SMILES notation for 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile?
The canonical SMILES for 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile is N#Cc1cccc(-c2cncc3cc(C=C4SC(=O)NC4=O)oc23)c1.
What is the InChIKey of 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile?
The InChIKey is WCOGMARAHDEXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3O3S/c19-7-10-2-1-3-11(4-10)14-9-20-8-12-5-13(24-16(12)14)6-15-17(22)21-18(23)25-15/h1-6,8-9H,(H,21,22,23).
What are the key properties of 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile?
3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile has a molecular weight of 347.36 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 154155699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).