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

C25H18BrCl2F2N2O5PS2 — CID 69256724

IUPAC2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C25H18BrCl2F2N2O5PS2/c26-19-9-14(1-7-18(19)25(29,30)38(35,36)37)11-32(16-4-8-20(27)21(28)10-16)24-31-22(12-40-24)15-2-5-17(6-3-15)39-13-23(33)34/h1-10,12H,11,13H2,(H,33,34)(H2,35,36,37)
InChIKeyKDIRHIBMWCFVAS-UHFFFAOYSA-N
MW710.34 g/mol
LogP8.62
Rot. Bonds10

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

2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid (PubChem CID 69256724) has the molecular formula C25H18BrCl2F2N2O5PS2 and a molecular weight of 710.34 g/mol. Its IUPAC name is 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid
PubChem CID69256724
Molecular FormulaC25H18BrCl2F2N2O5PS2
Molecular Weight710.34 g/mol
Exact Mass707.89
IUPAC Name2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C25H18BrCl2F2N2O5PS2/c26-19-9-14(1-7-18(19)25(29,30)38(35,36)37)11-32(16-4-8-20(27)21(28)10-16)24-31-22(12-40-24)15-2-5-17(6-3-15)39-13-23(33)34/h1-10,12H,11,13H2,(H,33,34)(H2,35,36,37)
InChIKeyKDIRHIBMWCFVAS-UHFFFAOYSA-N
XLogP8.62
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.34
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid (CID 69256724) is 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid is O=C(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 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid?
The InChIKey is KDIRHIBMWCFVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl2F2N2O5PS2/c26-19-9-14(1-7-18(19)25(29,30)38(35,36)37)11-32(16-4-8-20(27)21(28)10-16)24-31-22(12-40-24)15-2-5-17(6-3-15)39-13-23(33)34/h1-10,12H,11,13H2,(H,33,34)(H2,35,36,37).
What are the key properties of 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid?
2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid has a molecular weight of 710.34 g/mol, XLogP of 8.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 69256724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).