4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile

C26H12N2O3S — CID 170175243

About 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile

4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile (PubChem CID 170175243) has the molecular formula C26H12N2O3S and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile
• PubChem CID: 170175243
• Molecular Formula: C26H12N2O3S
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.06
• IUPAC Name: 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc3oc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc3s2)cc1
• InChI: InChI=1S/C26H12N2O3S/c27-13-14-5-7-15(8-6-14)26-28-25-22(32-26)12-18(31-25)11-21-23(29)19-9-16-3-1-2-4-17(16)10-20(19)24(21)30/h1-12H
• InChIKey: ONDFTIVNBBCHLT-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 83.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile?

The IUPAC name of 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile (CID 170175243) is 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile.

What is the SMILES notation for 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile?

The canonical SMILES for 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile is N#Cc1ccc(-c2nc3oc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc3s2)cc1.

What is the InChIKey of 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile?

The InChIKey is ONDFTIVNBBCHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N2O3S/c27-13-14-5-7-15(8-6-14)26-28-25-22(32-26)12-18(31-25)11-21-23(29)19-9-16-3-1-2-4-17(16)10-20(19)24(21)30/h1-12H.

What are the key properties of 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile?

4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile has a molecular weight of 432.46 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile is sourced from PubChem (CID 170175243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).