[[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

C25H19BrCl2F2N3O4PS2 — CID 69255972

About [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 69255972) has the molecular formula C25H19BrCl2F2N3O4PS2 and a molecular weight of 709.36 g/mol. Its IUPAC name is [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 69255972
• Molecular Formula: C25H19BrCl2F2N3O4PS2
• Molecular Weight: 709.36 g/mol
• Exact Mass: 706.91
• IUPAC Name: [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
• SMILES: NC(=O)CSc1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
• InChI: InChI=1S/C25H19BrCl2F2N3O4PS2/c26-19-9-14(1-7-18(19)25(29,30)38(35,36)37)11-33(16-4-8-20(27)21(28)10-16)24-32-22(12-40-24)15-2-5-17(6-3-15)39-13-23(31)34/h1-10,12H,11,13H2,(H2,31,34)(H2,35,36,37)
• InChIKey: KECKCTFVSODODQ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 116.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.36
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 69255972) is [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is NC(=O)CSc1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1.

What is the InChIKey of [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

The InChIKey is KECKCTFVSODODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl2F2N3O4PS2/c26-19-9-14(1-7-18(19)25(29,30)38(35,36)37)11-33(16-4-8-20(27)21(28)10-16)24-32-22(12-40-24)15-2-5-17(6-3-15)39-13-23(31)34/h1-10,12H,11,13H2,(H2,31,34)(H2,35,36,37).

What are the key properties of [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

[[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 709.36 g/mol, XLogP of 8.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 69255972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).