2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride

C20H29ClN4O4S — CID 87150232

About 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride

2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride (PubChem CID 87150232) has the molecular formula C20H29ClN4O4S and a molecular weight of 457.00 g/mol. Its IUPAC name is 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride
• PubChem CID: 87150232
• Molecular Formula: C20H29ClN4O4S
• Molecular Weight: 457.00 g/mol
• Exact Mass: 456.16
• IUPAC Name: 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride
• SMILES: Cc1cccc(C)c1C(NC(=O)OCC(C)C)C(=O)C(=O)N/N=C1\SCCN1C.Cl
• InChI: InChI=1S/C20H28N4O4S.ClH/c1-12(2)11-28-20(27)21-16(15-13(3)7-6-8-14(15)4)17(25)18(26)22-23-19-24(5)9-10-29-19;/h6-8,12,16H,9-11H2,1-5H3,(H,21,27)(H,22,26);1H/b23-19-
• InChIKey: QXGGMBWFEVZRFW-PDEWKSAASA-N
• XLogP: 2.78
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.00
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride?

The IUPAC name of 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride (CID 87150232) is 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride.

What is the SMILES notation for 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride?

The canonical SMILES for 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride is Cc1cccc(C)c1C(NC(=O)OCC(C)C)C(=O)C(=O)N/N=C1\SCCN1C.Cl.

What is the InChIKey of 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride?

The InChIKey is QXGGMBWFEVZRFW-PDEWKSAASA-N. The full InChI is InChI=1S/C20H28N4O4S.ClH/c1-12(2)11-28-20(27)21-16(15-13(3)7-6-8-14(15)4)17(25)18(26)22-23-19-24(5)9-10-29-19;/h6-8,12,16H,9-11H2,1-5H3,(H,21,27)(H,22,26);1H/b23-19-;.

What are the key properties of 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride?

2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride has a molecular weight of 457.00 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride is sourced from PubChem (CID 87150232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).