[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid

C25H18BrCl2F2N6O3PS2 — CID 69255794

IUPAC[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc(SCc4nn[nH]n4)cc3)cs2)cc1Br
InChIInChI=1S/C25H18BrCl2F2N6O3PS2/c26-19-9-14(1-7-18(19)25(29,30)40(37,38)39)11-36(16-4-8-20(27)21(28)10-16)24-31-22(12-42-24)15-2-5-17(6-3-15)41-13-23-32-34-35-33-23/h1-10,12H,11,13H2,(H2,37,38,39)(H,32,33,34,35)
InChIKeyLYTLHINOEPRKEA-UHFFFAOYSA-N
MW734.37 g/mol
LogP8.25
Rot. Bonds10

About [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 69255794) has the molecular formula C25H18BrCl2F2N6O3PS2 and a molecular weight of 734.37 g/mol. Its IUPAC name is [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID69255794
Molecular FormulaC25H18BrCl2F2N6O3PS2
Molecular Weight734.37 g/mol
Exact Mass731.91
IUPAC Name[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc(SCc4nn[nH]n4)cc3)cs2)cc1Br
InChIInChI=1S/C25H18BrCl2F2N6O3PS2/c26-19-9-14(1-7-18(19)25(29,30)40(37,38)39)11-36(16-4-8-20(27)21(28)10-16)24-31-22(12-42-24)15-2-5-17(6-3-15)41-13-23-32-34-35-33-23/h1-10,12H,11,13H2,(H2,37,38,39)(H,32,33,34,35)
InChIKeyLYTLHINOEPRKEA-UHFFFAOYSA-N
XLogP8.25
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.37
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 69255794) is [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc(SCc4nn[nH]n4)cc3)cs2)cc1Br.
What is the InChIKey of [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is LYTLHINOEPRKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl2F2N6O3PS2/c26-19-9-14(1-7-18(19)25(29,30)40(37,38)39)11-36(16-4-8-20(27)21(28)10-16)24-31-22(12-42-24)15-2-5-17(6-3-15)41-13-23-32-34-35-33-23/h1-10,12H,11,13H2,(H2,37,38,39)(H,32,33,34,35).
What are the key properties of [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 734.37 g/mol, XLogP of 8.25, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 69255794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).