N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C25H19F4N3O4S — CID 137066818

About N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 137066818) has the molecular formula C25H19F4N3O4S and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
• PubChem CID: 137066818
• Molecular Formula: C25H19F4N3O4S
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.10
• IUPAC Name: N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
• SMILES: CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc(C)c3O)nc2c1
• InChI: InChI=1S/C25H19F4N3O4S/c1-4-11-5-6-15-14(8-11)31-24(36-15)13-9-12(7-10(2)21(13)33)30-25(37)32-23(34)16-17(26)19(28)22(35-3)20(29)18(16)27/h5-9,33H,4H2,1-3H3,(H2,30,32,34,37)
• InChIKey: KPMVPEYJPPVTIN-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 96.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 137066818) is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

What is the SMILES notation for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The canonical SMILES for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc(C)c3O)nc2c1.

What is the InChIKey of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The InChIKey is KPMVPEYJPPVTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O4S/c1-4-11-5-6-15-14(8-11)31-24(36-15)13-9-12(7-10(2)21(13)33)30-25(37)32-23(34)16-17(26)19(28)22(35-3)20(29)18(16)27/h5-9,33H,4H2,1-3H3,(H2,30,32,34,37).

What are the key properties of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 533.50 g/mol, XLogP of 5.76, 5 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-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 137066818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).