[[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

C30H24BrF4N3O7P2S — CID 87755890

About [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 87755890) has the molecular formula C30H24BrF4N3O7P2S and a molecular weight of 788.45 g/mol. Its IUPAC name is [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 87755890
• Molecular Formula: C30H24BrF4N3O7P2S
• Molecular Weight: 788.45 g/mol
• Exact Mass: 786.99
• IUPAC Name: [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: O=P(Cc1ccc(C/N=c2\sc(-c3cccc(Oc4ccccc4)c3)nn2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1)(OF)OF
• InChI: InChI=1S/C30H24BrF4N3O7P2S/c31-27-15-22(13-14-26(27)30(32,33)47(40,41)42)18-38-29(36-17-20-9-11-21(12-10-20)19-46(39,44-34)45-35)48-28(37-38)23-5-4-8-25(16-23)43-24-6-2-1-3-7-24/h1-16H,17-19H2,(H2,40,41,42)/b36-29-
• InChIKey: QQWJBCMCHQWKHG-JTHRFTPNSA-N
• XLogP: 9.04
• TPSA: 132.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.45
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 87755890) is [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is O=P(Cc1ccc(C/N=c2\sc(-c3cccc(Oc4ccccc4)c3)nn2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1)(OF)OF.

What is the InChIKey of [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is QQWJBCMCHQWKHG-JTHRFTPNSA-N. The full InChI is InChI=1S/C30H24BrF4N3O7P2S/c31-27-15-22(13-14-26(27)30(32,33)47(40,41)42)18-38-29(36-17-20-9-11-21(12-10-20)19-46(39,44-34)45-35)48-28(37-38)23-5-4-8-25(16-23)43-24-6-2-1-3-7-24/h1-16H,17-19H2,(H2,40,41,42)/b36-29-.

What are the key properties of [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?

[[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 788.45 g/mol, XLogP of 9.04, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-bromo-4-[[2-[[4-(difluorooxyphosphorylmethyl)phenyl]methylimino]-5-(3-phenoxyphenyl)-1,3,4-thiadiazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 87755890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).