[(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate

C24H24N2O8S2 — CID 59501830

IUPAC[(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3(C)COC(C)OC3)ccc(OC(=O)C3(C)OCC(C)CO3)c2S1
InChIInChI=1S/C24H24N2O8S2/c1-13-9-31-24(4,32-10-13)22(28)34-17-7-6-16(18-19(17)36-20(35-18)15(8-25)26-5)33-21(27)23(3)11-29-14(2)30-12-23/h6-7,13-14H,9-12H2,1-4H3/b20-15-
InChIKeyQGXYRCMPHUDUMS-HKWRFOASSA-N
MW532.60 g/mol
LogP4.11
Rot. Bonds4

About [(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate

[(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate (PubChem CID 59501830) has the molecular formula C24H24N2O8S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is [(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate
PubChem CID59501830
Molecular FormulaC24H24N2O8S2
Molecular Weight532.60 g/mol
Exact Mass532.10
IUPAC Name[(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3(C)COC(C)OC3)ccc(OC(=O)C3(C)OCC(C)CO3)c2S1
InChIInChI=1S/C24H24N2O8S2/c1-13-9-31-24(4,32-10-13)22(28)34-17-7-6-16(18-19(17)36-20(35-18)15(8-25)26-5)33-21(27)23(3)11-29-14(2)30-12-23/h6-7,13-14H,9-12H2,1-4H3/b20-15-
InChIKeyQGXYRCMPHUDUMS-HKWRFOASSA-N
XLogP4.11
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate?
The IUPAC name of [(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate (CID 59501830) is [(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for [(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate is [C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3(C)COC(C)OC3)ccc(OC(=O)C3(C)OCC(C)CO3)c2S1.
What is the InChIKey of [(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate?
The InChIKey is QGXYRCMPHUDUMS-HKWRFOASSA-N. The full InChI is InChI=1S/C24H24N2O8S2/c1-13-9-31-24(4,32-10-13)22(28)34-17-7-6-16(18-19(17)36-20(35-18)15(8-25)26-5)33-21(27)23(3)11-29-14(2)30-12-23/h6-7,13-14H,9-12H2,1-4H3/b20-15-.
What are the key properties of [(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate?
[(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 59501830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).