2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile

C28H15N3O2S — CID 170175263

About 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile

2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile (PubChem CID 170175263) has the molecular formula C28H15N3O2S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile
• PubChem CID: 170175263
• Molecular Formula: C28H15N3O2S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.09
• IUPAC Name: 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1/C(=C/c2cc3sc(-c4ccc5ccccc5c4)nc3o2)C(O)c2ccccc21
• InChI: InChI=1S/C28H15N3O2S/c29-14-19(15-30)25-21-7-3-4-8-22(21)26(32)23(25)12-20-13-24-27(33-20)31-28(34-24)18-10-9-16-5-1-2-6-17(16)11-18/h1-13,26,32H/b23-12-
• InChIKey: MLUAAXANFPCHRT-FMCGGJTJSA-N
• XLogP: 6.64
• TPSA: 93.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile (CID 170175263) is 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/c2cc3sc(-c4ccc5ccccc5c4)nc3o2)C(O)c2ccccc21.

What is the InChIKey of 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile?

The InChIKey is MLUAAXANFPCHRT-FMCGGJTJSA-N. The full InChI is InChI=1S/C28H15N3O2S/c29-14-19(15-30)25-21-7-3-4-8-22(21)26(32)23(25)12-20-13-24-27(33-20)31-28(34-24)18-10-9-16-5-1-2-6-17(16)11-18/h1-13,26,32H/b23-12-.

What are the key properties of 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile?

2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile has a molecular weight of 457.51 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-3-hydroxy-2-[(2-naphthalen-2-ylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]-3H-inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170175263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).