N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide

C25H21ClIN3O2S — CID 3291684

About N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide

N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide (PubChem CID 3291684) has the molecular formula C25H21ClIN3O2S and a molecular weight of 589.89 g/mol. Its IUPAC name is N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide.

Molecular Properties

• Compound Name: N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide
• PubChem CID: 3291684
• Molecular Formula: C25H21ClIN3O2S
• Molecular Weight: 589.89 g/mol
• Exact Mass: 589.01
• IUPAC Name: N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide
• SMILES: CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(I)ccc4Cl)ccc3o2)cc1
• InChI: InChI=1S/C25H21ClIN3O2S/c1-25(2,3)15-6-4-14(5-7-15)23-29-20-13-17(9-11-21(20)32-23)28-24(33)30-22(31)18-12-16(27)8-10-19(18)26/h4-13H,1-3H3,(H2,28,30,31,33)
• InChIKey: DJMXPFAHIIRRJD-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.89
LogP ≤ 5	7.18
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-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide?

The IUPAC name of N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide (CID 3291684) is N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide.

What is the SMILES notation for N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide?

The canonical SMILES for N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide is CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(I)ccc4Cl)ccc3o2)cc1.

What is the InChIKey of N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide?

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

What are the key properties of N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide?

N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide has a molecular weight of 589.89 g/mol, XLogP of 7.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide is sourced from PubChem (CID 3291684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).