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

C24H13N3O4S — CID 118090110

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

2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile (PubChem CID 118090110) has the molecular formula C24H13N3O4S and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile
• PubChem CID: 118090110
• Molecular Formula: C24H13N3O4S
• Molecular Weight: 439.45 g/mol
• Exact Mass: 439.06
• IUPAC Name: 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile
• SMILES: N#Cc1ccccc1Oc1cccc(-c2cncc3cc(/C=C4\SC(=O)NC4=O)oc23)c1
• InChI: InChI=1S/C24H13N3O4S/c25-11-15-4-1-2-7-20(15)30-17-6-3-5-14(8-17)19-13-26-12-16-9-18(31-22(16)19)10-21-23(28)27-24(29)32-21/h1-10,12-13H,(H,27,28,29)/b21-10-
• InChIKey: NXAOXUPUYIRHMO-FBHDLOMBSA-N
• XLogP: 5.48
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.45
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile?

The IUPAC name of 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile (CID 118090110) is 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile.

What is the SMILES notation for 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile?

The canonical SMILES for 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile is N#Cc1ccccc1Oc1cccc(-c2cncc3cc(/C=C4\SC(=O)NC4=O)oc23)c1.

What is the InChIKey of 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile?

The InChIKey is NXAOXUPUYIRHMO-FBHDLOMBSA-N. The full InChI is InChI=1S/C24H13N3O4S/c25-11-15-4-1-2-7-20(15)30-17-6-3-5-14(8-17)19-13-26-12-16-9-18(31-22(16)19)10-21-23(28)27-24(29)32-21/h1-10,12-13H,(H,27,28,29)/b21-10-.

What are the key properties of 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile?

2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile has a molecular weight of 439.45 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenoxy]benzonitrile is sourced from PubChem (CID 118090110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).