3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid

C26H20BrCl2F2N2O5PS — CID 69256730

IUPAC3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C26H20BrCl2F2N2O5PS/c27-20-11-16(3-8-19(20)26(30,31)39(36,37)38)13-33(18-7-9-21(28)22(29)12-18)25-32-23(14-40-25)17-5-1-15(2-6-17)4-10-24(34)35/h1-3,5-9,11-12,14H,4,10,13H2,(H,34,35)(H2,36,37,38)
InChIKeySBZFHWHJXLVBRZ-UHFFFAOYSA-N
MW692.30 g/mol
LogP8.46
Rot. Bonds10

About 3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid

3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid (PubChem CID 69256730) has the molecular formula C26H20BrCl2F2N2O5PS and a molecular weight of 692.30 g/mol. Its IUPAC name is 3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid
PubChem CID69256730
Molecular FormulaC26H20BrCl2F2N2O5PS
Molecular Weight692.30 g/mol
Exact Mass689.94
IUPAC Name3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C26H20BrCl2F2N2O5PS/c27-20-11-16(3-8-19(20)26(30,31)39(36,37)38)13-33(18-7-9-21(28)22(29)12-18)25-32-23(14-40-25)17-5-1-15(2-6-17)4-10-24(34)35/h1-3,5-9,11-12,14H,4,10,13H2,(H,34,35)(H2,36,37,38)
InChIKeySBZFHWHJXLVBRZ-UHFFFAOYSA-N
XLogP8.46
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.30
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid (CID 69256730) is 3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-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 3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid?
The InChIKey is SBZFHWHJXLVBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrCl2F2N2O5PS/c27-20-11-16(3-8-19(20)26(30,31)39(36,37)38)13-33(18-7-9-21(28)22(29)12-18)25-32-23(14-40-25)17-5-1-15(2-6-17)4-10-24(34)35/h1-3,5-9,11-12,14H,4,10,13H2,(H,34,35)(H2,36,37,38).
What are the key properties of 3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid?
3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid has a molecular weight of 692.30 g/mol, XLogP of 8.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 69256730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).