N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide

C25H22BrN3O4S — CID 5117113

About N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide (PubChem CID 5117113) has the molecular formula C25H22BrN3O4S and a molecular weight of 540.44 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide
• PubChem CID: 5117113
• Molecular Formula: C25H22BrN3O4S
• Molecular Weight: 540.44 g/mol
• Exact Mass: 539.05
• IUPAC Name: N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide
• SMILES: CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1
• InChI: InChI=1S/C25H22BrN3O4S/c1-3-14(2)32-18-6-4-5-15(11-18)23(31)29-25(34)27-17-8-10-22-20(13-17)28-24(33-22)16-7-9-21(30)19(26)12-16/h4-14,30H,3H2,1-2H3,(H2,27,29,31,34)
• InChIKey: OCLYGJCSRFCWQT-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 96.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide?

The IUPAC name of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide (CID 5117113) is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide.

What is the SMILES notation for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide?

The canonical SMILES for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1.

What is the InChIKey of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide?

The InChIKey is OCLYGJCSRFCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O4S/c1-3-14(2)32-18-6-4-5-15(11-18)23(31)29-25(34)27-17-8-10-22-20(13-17)28-24(33-22)16-7-9-21(30)19(26)12-16/h4-14,30H,3H2,1-2H3,(H2,27,29,31,34).

What are the key properties of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide?

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide has a molecular weight of 540.44 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide is sourced from PubChem (CID 5117113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).