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

C24H17F4N3O4S — CID 17315605

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

2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 17315605) has the molecular formula C24H17F4N3O4S and a molecular weight of 519.48 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
• PubChem CID: 17315605
• Molecular Formula: C24H17F4N3O4S
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.09
• IUPAC Name: 2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
• SMILES: COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4c(F)c(F)c(OC)c(F)c4F)c3)nc2c1
• InChI: InChI=1S/C24H17F4N3O4S/c1-10-4-5-11(23-29-14-9-12(33-2)6-7-15(14)35-23)8-13(10)30-24(36)31-22(32)16-17(25)19(27)21(34-3)20(28)18(16)26/h4-9H,1-3H3,(H2,30,31,32,36)
• InChIKey: JCBXHOADQPUQOG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (CID 17315605) is 2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.

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

The canonical SMILES for 2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4c(F)c(F)c(OC)c(F)c4F)c3)nc2c1.

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

The InChIKey is JCBXHOADQPUQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O4S/c1-10-4-5-11(23-29-14-9-12(33-2)6-7-15(14)35-23)8-13(10)30-24(36)31-22(32)16-17(25)19(27)21(34-3)20(28)18(16)26/h4-9H,1-3H3,(H2,30,31,32,36).

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

2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 519.48 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17315605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).