2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid

C27H22BrCl2F2N2O6PS — CID 69256541

IUPAC2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)c1)C(=O)O
InChIInChI=1S/C27H22BrCl2F2N2O6PS/c1-26(2,24(35)36)40-18-5-3-4-16(11-18)23-14-42-25(33-23)34(17-7-9-21(29)22(30)12-17)13-15-6-8-19(20(28)10-15)27(31,32)41(37,38)39/h3-12,14H,13H2,1-2H3,(H,35,36)(H2,37,38,39)
InChIKeyROLWTJWXMJMADJ-UHFFFAOYSA-N
MW722.33 g/mol
LogP8.69
Rot. Bonds10

About 2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid

2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 69256541) has the molecular formula C27H22BrCl2F2N2O6PS and a molecular weight of 722.33 g/mol. Its IUPAC name is 2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid
PubChem CID69256541
Molecular FormulaC27H22BrCl2F2N2O6PS
Molecular Weight722.33 g/mol
Exact Mass719.95
IUPAC Name2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)c1)C(=O)O
InChIInChI=1S/C27H22BrCl2F2N2O6PS/c1-26(2,24(35)36)40-18-5-3-4-16(11-18)23-14-42-25(33-23)34(17-7-9-21(29)22(30)12-17)13-15-6-8-19(20(28)10-15)27(31,32)41(37,38)39/h3-12,14H,13H2,1-2H3,(H,35,36)(H2,37,38,39)
InChIKeyROLWTJWXMJMADJ-UHFFFAOYSA-N
XLogP8.69
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.33
LogP ≤ 58.69
H-Bond Donors ≤ 53
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-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid (CID 69256541) is 2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)c1)C(=O)O.
What is the InChIKey of 2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ROLWTJWXMJMADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrCl2F2N2O6PS/c1-26(2,24(35)36)40-18-5-3-4-16(11-18)23-14-42-25(33-23)34(17-7-9-21(29)22(30)12-17)13-15-6-8-19(20(28)10-15)27(31,32)41(37,38)39/h3-12,14H,13H2,1-2H3,(H,35,36)(H2,37,38,39).
What are the key properties of 2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid?
2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 722.33 g/mol, XLogP of 8.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69256541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).