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

C25H18BrCl2F2N2O5PS2 — CID 69256725

IUPAC2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(-c2csc(N(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C25H18BrCl2F2N2O5PS2/c26-20-9-15(1-2-17(20)12-38(35,36-29)37-30)11-32(18-5-8-21(27)22(28)10-18)25-31-23(13-40-25)16-3-6-19(7-4-16)39-14-24(33)34/h1-10,13H,11-12,14H2,(H,33,34)
InChIKeyIJLNVFUYOJGXNM-UHFFFAOYSA-N
MW710.34 g/mol
LogP9.89
Rot. Bonds12

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

2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid (PubChem CID 69256725) 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-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid
PubChem CID69256725
Molecular FormulaC25H18BrCl2F2N2O5PS2
Molecular Weight710.34 g/mol
Exact Mass707.89
IUPAC Name2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(-c2csc(N(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C25H18BrCl2F2N2O5PS2/c26-20-9-15(1-2-17(20)12-38(35,36-29)37-30)11-32(18-5-8-21(27)22(28)10-18)25-31-23(13-40-25)16-3-6-19(7-4-16)39-14-24(33)34/h1-10,13H,11-12,14H2,(H,33,34)
InChIKeyIJLNVFUYOJGXNM-UHFFFAOYSA-N
XLogP9.89
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.34
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid (CID 69256725) is 2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)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-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(-c2csc(N(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of 2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid?
The InChIKey is IJLNVFUYOJGXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl2F2N2O5PS2/c26-20-9-15(1-2-17(20)12-38(35,36-29)37-30)11-32(18-5-8-21(27)22(28)10-18)25-31-23(13-40-25)16-3-6-19(7-4-16)39-14-24(33)34/h1-10,13H,11-12,14H2,(H,33,34).
What are the key properties of 2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid?
2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid has a molecular weight of 710.34 g/mol, XLogP of 9.89, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 69256725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).