4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid

C23H14BrN3O5S — CID 4709985

About 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid

4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 4709985) has the molecular formula C23H14BrN3O5S and a molecular weight of 524.35 g/mol. Its IUPAC name is 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 4709985
• Molecular Formula: C23H14BrN3O5S
• Molecular Weight: 524.35 g/mol
• Exact Mass: 522.98
• IUPAC Name: 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(C=c3sc4nc(COc5ccc(Br)cc5)nn4c3=O)o2)cc1
• InChI: InChI=1S/C23H14BrN3O5S/c24-15-5-7-16(8-6-15)31-12-20-25-23-27(26-20)21(28)19(33-23)11-17-9-10-18(32-17)13-1-3-14(4-2-13)22(29)30/h1-11H,12H2,(H,29,30)
• InChIKey: AFDRIGZWULSOOS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 106.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.35
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 4709985) is 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C=c3sc4nc(COc5ccc(Br)cc5)nn4c3=O)o2)cc1.

What is the InChIKey of 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is AFDRIGZWULSOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O5S/c24-15-5-7-16(8-6-15)31-12-20-25-23-27(26-20)21(28)19(33-23)11-17-9-10-18(32-17)13-1-3-14(4-2-13)22(29)30/h1-11H,12H2,(H,29,30).

What are the key properties of 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid?

4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 524.35 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 4709985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).