2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C18H16Cl2N4OS — CID 2901452

About 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2901452) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2901452
• Molecular Formula: C18H16Cl2N4OS
• Molecular Weight: 407.33 g/mol
• Exact Mass: 406.04
• IUPAC Name: 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(Cl)cc2Cl)C(=O)N=C2SC(C3CCCCC3)=NN21
• InChI: InChI=1S/C18H16Cl2N4OS/c19-12-7-6-11(14(20)9-12)8-13-15(21)24-18(22-16(13)25)26-17(23-24)10-4-2-1-3-5-10/h6-10,21H,1-5H2/b13-8?,21-15+
• InChIKey: CBZGQDPJHRJIEU-JXSPPHDPSA-N
• XLogP: 5.19
• TPSA: 68.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.33
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2901452) is 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(Cl)cc2Cl)C(=O)N=C2SC(C3CCCCC3)=NN21.

What is the InChIKey of 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is CBZGQDPJHRJIEU-JXSPPHDPSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c19-12-7-6-11(14(20)9-12)8-13-15(21)24-18(22-16(13)25)26-17(23-24)10-4-2-1-3-5-10/h6-10,21H,1-5H2/b13-8?,21-15+.

What are the key properties of 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 407.33 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-[(2,4-dichlorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2901452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).