(E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride

C20H33ClN4O3S — CID 87150538

About (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride

(E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride (PubChem CID 87150538) has the molecular formula C20H33ClN4O3S and a molecular weight of 445.03 g/mol. Its IUPAC name is (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride
• PubChem CID: 87150538
• Molecular Formula: C20H33ClN4O3S
• Molecular Weight: 445.03 g/mol
• Exact Mass: 444.20
• IUPAC Name: (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride
• SMILES: CN1CCS/C1=N\NC(=O)C(=O)C(NC(=O)/C=C/C(C)(C)C)C1CCCCC1.Cl
• InChI: InChI=1S/C20H32N4O3S.ClH/c1-20(2,3)11-10-15(25)21-16(14-8-6-5-7-9-14)17(26)18(27)22-23-19-24(4)12-13-28-19;/h10-11,14,16H,5-9,12-13H2,1-4H3,(H,21,25)(H,22,27);1H/b11-10+,23-19-
• InChIKey: GNPKBJGNGBJPIL-LTDHXUKESA-N
• XLogP: 2.71
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.03
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride?

The IUPAC name of (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride (CID 87150538) is (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride is CN1CCS/C1=N\NC(=O)C(=O)C(NC(=O)/C=C/C(C)(C)C)C1CCCCC1.Cl.

What is the InChIKey of (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride?

The InChIKey is GNPKBJGNGBJPIL-LTDHXUKESA-N. The full InChI is InChI=1S/C20H32N4O3S.ClH/c1-20(2,3)11-10-15(25)21-16(14-8-6-5-7-9-14)17(26)18(27)22-23-19-24(4)12-13-28-19;/h10-11,14,16H,5-9,12-13H2,1-4H3,(H,21,25)(H,22,27);1H/b11-10+,23-19-;.

What are the key properties of (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride?

(E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride has a molecular weight of 445.03 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride is sourced from PubChem (CID 87150538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).