N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide

C30H25N3O4S — CID 137118515

About N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 137118515) has the molecular formula C30H25N3O4S and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
• PubChem CID: 137118515
• Molecular Formula: C30H25N3O4S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
• SMILES: CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3O)nc2c1
• InChI: InChI=1S/C30H25N3O4S/c1-2-19-8-15-27-25(16-19)32-29(37-27)24-17-22(11-14-26(24)34)31-30(38)33-28(35)21-9-12-23(13-10-21)36-18-20-6-4-3-5-7-20/h3-17,34H,2,18H2,1H3,(H2,31,33,35,38)
• InChIKey: SFSWQQWGLALMTK-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 96.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide (CID 137118515) is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide.

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

The canonical SMILES for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3O)nc2c1.

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

The InChIKey is SFSWQQWGLALMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S/c1-2-19-8-15-27-25(16-19)32-29(37-27)24-17-22(11-14-26(24)34)31-30(38)33-28(35)21-9-12-23(13-10-21)36-18-20-6-4-3-5-7-20/h3-17,34H,2,18H2,1H3,(H2,31,33,35,38).

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

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 523.61 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 137118515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).