2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

C26H10N6OS — CID 168735851

IUPAC2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2nc3sc(-c4ccccc4)nc3o2)\C(=C(C#N)C#N)c2ccccc2\1
InChIInChI=1S/C26H10N6OS/c1-30-20(14-29)23-18-10-6-5-9-17(18)22(16(12-27)13-28)19(23)11-21-31-26-24(33-21)32-25(34-26)15-7-3-2-4-8-15/h2-11H/b19-11-,23-20-
InChIKeyHJBULVDREBHMHD-GXPQSAKWSA-N
MW454.47 g/mol
LogP6.00
Rot. Bonds2

About 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 168735851) has the molecular formula C26H10N6OS and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
PubChem CID168735851
Molecular FormulaC26H10N6OS
Molecular Weight454.47 g/mol
Exact Mass454.06
IUPAC Name2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2nc3sc(-c4ccccc4)nc3o2)\C(=C(C#N)C#N)c2ccccc2\1
InChIInChI=1S/C26H10N6OS/c1-30-20(14-29)23-18-10-6-5-9-17(18)22(16(12-27)13-28)19(23)11-21-31-26-24(33-21)32-25(34-26)15-7-3-2-4-8-15/h2-11H/b19-11-,23-20-
InChIKeyHJBULVDREBHMHD-GXPQSAKWSA-N
XLogP6.00
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (CID 168735851) is 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2nc3sc(-c4ccccc4)nc3o2)\C(=C(C#N)C#N)c2ccccc2\1.
What is the InChIKey of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is HJBULVDREBHMHD-GXPQSAKWSA-N. The full InChI is InChI=1S/C26H10N6OS/c1-30-20(14-29)23-18-10-6-5-9-17(18)22(16(12-27)13-28)19(23)11-21-31-26-24(33-21)32-25(34-26)15-7-3-2-4-8-15/h2-11H/b19-11-,23-20-.
What are the key properties of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 454.47 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 168735851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).