2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide

C26H15F4N3O3S — CID 17316597

About 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide

2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (PubChem CID 17316597) has the molecular formula C26H15F4N3O3S and a molecular weight of 525.48 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
• PubChem CID: 17316597
• Molecular Formula: C26H15F4N3O3S
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.08
• IUPAC Name: 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
• SMILES: COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c(F)c1F
• InChI: InChI=1S/C26H15F4N3O3S/c1-35-23-21(29)19(27)18(20(28)22(23)30)24(34)33-26(37)31-13-9-10-17-16(11-13)32-25(36-17)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H2,31,33,34,37)
• InChIKey: UUPKMMBMHYNDNU-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?

The IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (CID 17316597) is 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c(F)c1F.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?

The InChIKey is UUPKMMBMHYNDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F4N3O3S/c1-35-23-21(29)19(27)18(20(28)22(23)30)24(34)33-26(37)31-13-9-10-17-16(11-13)32-25(36-17)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H2,31,33,34,37).

What are the key properties of 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?

2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide has a molecular weight of 525.48 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 17316597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).