2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide

C23H18FN3O3S — CID 4270396

About 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide

2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 4270396) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
• PubChem CID: 4270396
• Molecular Formula: C23H18FN3O3S
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.11
• IUPAC Name: 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
• SMILES: COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1
• InChI: InChI=1S/C23H18FN3O3S/c1-13-7-8-14(22-25-19-12-15(29-2)9-10-20(19)30-22)11-18(13)26-23(31)27-21(28)16-5-3-4-6-17(16)24/h3-12H,1-2H3,(H2,26,27,28,31)
• InChIKey: BPMFBVYSNYAQFT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?

The IUPAC name of 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (CID 4270396) is 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?

The canonical SMILES for 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1.

What is the InChIKey of 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?

The InChIKey is BPMFBVYSNYAQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c1-13-7-8-14(22-25-19-12-15(29-2)9-10-20(19)30-22)11-18(13)26-23(31)27-21(28)16-5-3-4-6-17(16)24/h3-12H,1-2H3,(H2,26,27,28,31).

What are the key properties of 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?

2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 435.48 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4270396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).