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

C24H18BrCl2F2N2O5PS2 — CID 11513179

IUPAC[[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCS(=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/C24H18BrCl2F2N2O5PS2/c1-39(35,36)17-6-3-15(4-7-17)22-13-38-23(30-22)31(16-5-9-20(26)21(27)11-16)12-14-2-8-18(19(25)10-14)24(28,29)37(32,33)34/h2-11,13H,12H2,1H3,(H2,32,33,34)
InChIKeyWZSDQMYZXFTVEP-UHFFFAOYSA-N
MW698.33 g/mol
LogP7.85
Rot. Bonds8

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

[[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11513179) has the molecular formula C24H18BrCl2F2N2O5PS2 and a molecular weight of 698.33 g/mol. Its IUPAC name is [[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11513179
Molecular FormulaC24H18BrCl2F2N2O5PS2
Molecular Weight698.33 g/mol
Exact Mass695.89
IUPAC Name[[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCS(=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/C24H18BrCl2F2N2O5PS2/c1-39(35,36)17-6-3-15(4-7-17)22-13-38-23(30-22)31(16-5-9-20(26)21(27)11-16)12-14-2-8-18(19(25)10-14)24(28,29)37(32,33)34/h2-11,13H,12H2,1H3,(H2,32,33,34)
InChIKeyWZSDQMYZXFTVEP-UHFFFAOYSA-N
XLogP7.85
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.33
LogP ≤ 57.85
H-Bond Donors ≤ 52
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-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11513179) is [[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is 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-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WZSDQMYZXFTVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrCl2F2N2O5PS2/c1-39(35,36)17-6-3-15(4-7-17)22-13-38-23(30-22)31(16-5-9-20(26)21(27)11-16)12-14-2-8-18(19(25)10-14)24(28,29)37(32,33)34/h2-11,13H,12H2,1H3,(H2,32,33,34).
What are the key properties of [[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 698.33 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11513179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).