5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde

C27H13BrF6N4O5S2 — CID 167639895

About 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde

5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde (PubChem CID 167639895) has the molecular formula C27H13BrF6N4O5S2 and a molecular weight of 731.45 g/mol. Its IUPAC name is 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde
• PubChem CID: 167639895
• Molecular Formula: C27H13BrF6N4O5S2
• Molecular Weight: 731.45 g/mol
• Exact Mass: 729.94
• IUPAC Name: 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde
• SMILES: Fc1cccc(Oc2ncc(Br)s2)c1-c1cc(C(F)F)no1.O=Cc1cnc(Oc2cccc(F)c2-c2cc(C(F)F)no2)s1
• InChI: InChI=1S/C14H7F3N2O3S.C13H6BrF3N2O2S/c15-8-2-1-3-10(21-14-18-5-7(6-20)23-14)12(8)11-4-9(13(16)17)19-22-11;14-10-5-18-13(22-10)20-8-3-1-2-6(15)11(8)9-4-7(12(16)17)19-21-9/h1-6,13H;1-5,12H
• InChIKey: PADXJOQHRCHTSV-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 113.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.45
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde?

The IUPAC name of 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde (CID 167639895) is 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde.

What is the SMILES notation for 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde?

The canonical SMILES for 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde is Fc1cccc(Oc2ncc(Br)s2)c1-c1cc(C(F)F)no1.O=Cc1cnc(Oc2cccc(F)c2-c2cc(C(F)F)no2)s1.

What is the InChIKey of 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde?

The InChIKey is PADXJOQHRCHTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O3S.C13H6BrF3N2O2S/c15-8-2-1-3-10(21-14-18-5-7(6-20)23-14)12(8)11-4-9(13(16)17)19-22-11;14-10-5-18-13(22-10)20-8-3-1-2-6(15)11(8)9-4-7(12(16)17)19-21-9/h1-6,13H;1-5,12H.

What are the key properties of 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde?

5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde has a molecular weight of 731.45 g/mol, XLogP of 9.91, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]-6-fluorophenyl]-3-(difluoromethyl)-1,2-oxazole;2-[2-[3-(difluoromethyl)-1,2-oxazol-5-yl]-3-fluorophenoxy]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 167639895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).