[2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate

C27H32N2O5S2 — CID 58445451

About [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate

[2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (PubChem CID 58445451) has the molecular formula C27H32N2O5S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
• PubChem CID: 58445451
• Molecular Formula: C27H32N2O5S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.18
• IUPAC Name: [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
• SMILES: [C-]#[N+]C(C(=O)NC)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1
• InChI: InChI=1S/C27H32N2O5S2/c1-15-5-9-17(10-6-15)25(31)33-19-13-14-20(34-26(32)18-11-7-16(2)8-12-18)23-22(19)35-27(36-23)21(28-3)24(30)29-4/h13-18H,5-12H2,1-2,4H3,(H,29,30)
• InChIKey: BUUQYAGYQBUWBM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 86.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?

The IUPAC name of [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (CID 58445451) is [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.

What is the SMILES notation for [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?

The canonical SMILES for [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is [C-]#[N+]C(C(=O)NC)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1.

What is the InChIKey of [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?

The InChIKey is BUUQYAGYQBUWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S2/c1-15-5-9-17(10-6-15)25(31)33-19-13-14-20(34-26(32)18-11-7-16(2)8-12-18)23-22(19)35-27(36-23)21(28-3)24(30)29-4/h13-18H,5-12H2,1-2,4H3,(H,29,30).

What are the key properties of [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?

[2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 528.70 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58445451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).