2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C24H9N5OS2 — CID 170175252

About 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 170175252) has the molecular formula C24H9N5OS2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 170175252
• Molecular Formula: C24H9N5OS2
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.02
• IUPAC Name: 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1/C(=C/c2nc3sc(-c4ccc(C#N)cc4)nc3s2)C(=O)c2ccccc21
• InChI: InChI=1S/C24H9N5OS2/c25-10-13-5-7-14(8-6-13)22-29-24-23(32-22)28-19(31-24)9-18-20(15(11-26)12-27)16-3-1-2-4-17(16)21(18)30/h1-9H/b18-9-
• InChIKey: ILMWKYARAQNLPM-NVMNQCDNSA-N
• XLogP: 5.37
• TPSA: 114.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 170175252) is 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/c2nc3sc(-c4ccc(C#N)cc4)nc3s2)C(=O)c2ccccc21.

What is the InChIKey of 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is ILMWKYARAQNLPM-NVMNQCDNSA-N. The full InChI is InChI=1S/C24H9N5OS2/c25-10-13-5-7-14(8-6-13)22-29-24-23(32-22)28-19(31-24)9-18-20(15(11-26)12-27)16-3-1-2-4-17(16)21(18)30/h1-9H/b18-9-.

What are the key properties of 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 447.50 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170175252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).