5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C25H14BrCl2N3O2S — CID 21213447

About 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 21213447) has the molecular formula C25H14BrCl2N3O2S and a molecular weight of 571.28 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 21213447
• Molecular Formula: C25H14BrCl2N3O2S
• Molecular Weight: 571.28 g/mol
• Exact Mass: 568.94
• IUPAC Name: 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cc(Br)ccc1Cl
• InChI: InChI=1S/C25H14BrCl2N3O2S/c26-13-7-9-20(28)18(11-13)23(32)31-25(34)29-14-8-10-22-21(12-14)30-24(33-22)17-5-1-4-16-15(17)3-2-6-19(16)27/h1-12H,(H2,29,31,32,34)
• InChIKey: NZIASRUKTPPXCT-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.28
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 21213447) is 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

What is the SMILES notation for 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The canonical SMILES for 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cc(Br)ccc1Cl.

What is the InChIKey of 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The InChIKey is NZIASRUKTPPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrCl2N3O2S/c26-13-7-9-20(28)18(11-13)23(32)31-25(34)29-14-8-10-22-21(12-14)30-24(33-22)17-5-1-4-16-15(17)3-2-6-19(16)27/h1-12H,(H2,29,31,32,34).

What are the key properties of 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 571.28 g/mol, XLogP of 7.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 21213447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).