[2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate

C26H16N2O4S2 — CID 58445476

IUPAC[2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(C)cc3)ccc(OC(=O)c3ccc(C)cc3)c2S1
InChIInChI=1S/C26H16N2O4S2/c1-15-4-8-17(9-5-15)24(29)31-20-12-13-21(32-25(30)18-10-6-16(2)7-11-18)23-22(20)33-26(34-23)19(14-27)28-3/h4-13H,1-2H3
InChIKeyXAZBUBZOUPSOEU-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.55
Rot. Bonds4

About [2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate

[2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate (PubChem CID 58445476) has the molecular formula C26H16N2O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is [2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate
PubChem CID58445476
Molecular FormulaC26H16N2O4S2
Molecular Weight484.56 g/mol
Exact Mass484.06
IUPAC Name[2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(C)cc3)ccc(OC(=O)c3ccc(C)cc3)c2S1
InChIInChI=1S/C26H16N2O4S2/c1-15-4-8-17(9-5-15)24(29)31-20-12-13-21(32-25(30)18-10-6-16(2)7-11-18)23-22(20)33-26(34-23)19(14-27)28-3/h4-13H,1-2H3
InChIKeyXAZBUBZOUPSOEU-UHFFFAOYSA-N
XLogP6.55
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate?
The IUPAC name of [2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate (CID 58445476) is [2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate.
What is the SMILES notation for [2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate?
The canonical SMILES for [2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(C)cc3)ccc(OC(=O)c3ccc(C)cc3)c2S1.
What is the InChIKey of [2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate?
The InChIKey is XAZBUBZOUPSOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O4S2/c1-15-4-8-17(9-5-15)24(29)31-20-12-13-21(32-25(30)18-10-6-16(2)7-11-18)23-22(20)33-26(34-23)19(14-27)28-3/h4-13H,1-2H3.
What are the key properties of [2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate?
[2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate has a molecular weight of 484.56 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate is sourced from PubChem (CID 58445476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).