N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide

C25H21ClIN3O2S — CID 5130503

About N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide

N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide (PubChem CID 5130503) has the molecular formula C25H21ClIN3O2S and a molecular weight of 589.89 g/mol. Its IUPAC name is N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
• PubChem CID: 5130503
• Molecular Formula: C25H21ClIN3O2S
• Molecular Weight: 589.89 g/mol
• Exact Mass: 589.01
• IUPAC Name: N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4I)c3)nc2c1
• InChI: InChI=1S/C25H21ClIN3O2S/c1-3-14(2)15-9-11-22-21(12-15)28-24(32-22)16-8-10-18(26)20(13-16)29-25(33)30-23(31)17-6-4-5-7-19(17)27/h4-14H,3H2,1-2H3,(H2,29,30,31,33)
• InChIKey: SBQYIYBXZCXYRD-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.89
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide?

The IUPAC name of N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide (CID 5130503) is N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide.

What is the SMILES notation for N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide?

The canonical SMILES for N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide is CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4I)c3)nc2c1.

What is the InChIKey of N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide?

The InChIKey is SBQYIYBXZCXYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClIN3O2S/c1-3-14(2)15-9-11-22-21(12-15)28-24(32-22)16-8-10-18(26)20(13-16)29-25(33)30-23(31)17-6-4-5-7-19(17)27/h4-14H,3H2,1-2H3,(H2,29,30,31,33).

What are the key properties of N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide?

N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide has a molecular weight of 589.89 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 5130503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).