[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid

C26H20BrCl2F2N2O7PS2 — CID 69256432

IUPAC[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)CS(=O)(=O)c1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C26H20BrCl2F2N2O7PS2/c1-40-24(34)14-43(38,39)18-6-3-16(4-7-18)23-13-42-25(32-23)33(17-5-9-21(28)22(29)11-17)12-15-2-8-19(20(27)10-15)26(30,31)41(35,36)37/h2-11,13H,12,14H2,1H3,(H2,35,36,37)
InChIKeyVWYQEMBWLMUHFB-UHFFFAOYSA-N
MW756.37 g/mol
LogP7.39
Rot. Bonds10

About [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 69256432) has the molecular formula C26H20BrCl2F2N2O7PS2 and a molecular weight of 756.37 g/mol. Its IUPAC name is [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID69256432
Molecular FormulaC26H20BrCl2F2N2O7PS2
Molecular Weight756.37 g/mol
Exact Mass753.90
IUPAC Name[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)CS(=O)(=O)c1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C26H20BrCl2F2N2O7PS2/c1-40-24(34)14-43(38,39)18-6-3-16(4-7-18)23-13-42-25(32-23)33(17-5-9-21(28)22(29)11-17)12-15-2-8-19(20(27)10-15)26(30,31)41(35,36)37/h2-11,13H,12,14H2,1H3,(H2,35,36,37)
InChIKeyVWYQEMBWLMUHFB-UHFFFAOYSA-N
XLogP7.39
TPSA134.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.37
LogP ≤ 57.39
H-Bond Donors ≤ 52
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-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 69256432) is [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-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-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)CS(=O)(=O)c1ccc(-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-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is VWYQEMBWLMUHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrCl2F2N2O7PS2/c1-40-24(34)14-43(38,39)18-6-3-16(4-7-18)23-13-42-25(32-23)33(17-5-9-21(28)22(29)11-17)12-15-2-8-19(20(27)10-15)26(30,31)41(35,36)37/h2-11,13H,12,14H2,1H3,(H2,35,36,37).
What are the key properties of [[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 756.37 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 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-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 69256432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).