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

C24H20BrF2N2O5PS2 — CID 11657416

IUPAC[[2-bromo-4-[(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)c3ccccc3)n2)cc1
InChIInChI=1S/C24H20BrF2N2O5PS2/c1-37(33,34)19-10-8-17(9-11-19)22-15-36-23(28-22)29(18-5-3-2-4-6-18)14-16-7-12-20(21(25)13-16)24(26,27)35(30,31)32/h2-13,15H,14H2,1H3,(H2,30,31,32)
InChIKeyUJBLOWGVJNVIEX-UHFFFAOYSA-N
MW629.44 g/mol
LogP6.54
Rot. Bonds8

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

[[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11657416) has the molecular formula C24H20BrF2N2O5PS2 and a molecular weight of 629.44 g/mol. Its IUPAC name is [[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11657416
Molecular FormulaC24H20BrF2N2O5PS2
Molecular Weight629.44 g/mol
Exact Mass627.97
IUPAC Name[[2-bromo-4-[(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)c3ccccc3)n2)cc1
InChIInChI=1S/C24H20BrF2N2O5PS2/c1-37(33,34)19-10-8-17(9-11-19)22-15-36-23(28-22)29(18-5-3-2-4-6-18)14-16-7-12-20(21(25)13-16)24(26,27)35(30,31)32/h2-13,15H,14H2,1H3,(H2,30,31,32)
InChIKeyUJBLOWGVJNVIEX-UHFFFAOYSA-N
XLogP6.54
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.44
LogP ≤ 56.54
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-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11657416) is [[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(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)c3ccccc3)n2)cc1.
What is the InChIKey of [[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is UJBLOWGVJNVIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF2N2O5PS2/c1-37(33,34)19-10-8-17(9-11-19)22-15-36-23(28-22)29(18-5-3-2-4-6-18)14-16-7-12-20(21(25)13-16)24(26,27)35(30,31)32/h2-13,15H,14H2,1H3,(H2,30,31,32).
What are the key properties of [[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 629.44 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11657416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).