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

C25H17BrCl2F2N3O6PS — CID 11600112

IUPAC2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C25H17BrCl2F2N3O6PS/c26-18-9-13(1-7-17(18)25(29,30)40(37,38)39)11-33(16-6-8-19(27)20(28)10-16)24-32-21(12-41-24)14-2-4-15(5-3-14)31-22(34)23(35)36/h1-10,12H,11H2,(H,31,34)(H,35,36)(H2,37,38,39)
InChIKeyRCFBFKXKEWZIFD-UHFFFAOYSA-N
MW707.27 g/mol
LogP7.47
Rot. Bonds8

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

2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid (PubChem CID 11600112) has the molecular formula C25H17BrCl2F2N3O6PS and a molecular weight of 707.27 g/mol. Its IUPAC name is 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid
PubChem CID11600112
Molecular FormulaC25H17BrCl2F2N3O6PS
Molecular Weight707.27 g/mol
Exact Mass704.91
IUPAC Name2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C25H17BrCl2F2N3O6PS/c26-18-9-13(1-7-17(18)25(29,30)40(37,38)39)11-33(16-6-8-19(27)20(28)10-16)24-32-21(12-41-24)14-2-4-15(5-3-14)31-22(34)23(35)36/h1-10,12H,11H2,(H,31,34)(H,35,36)(H2,37,38,39)
InChIKeyRCFBFKXKEWZIFD-UHFFFAOYSA-N
XLogP7.47
TPSA140.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.27
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid (CID 11600112) is 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid is O=C(O)C(=O)Nc1ccc(-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-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid?
The InChIKey is RCFBFKXKEWZIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrCl2F2N3O6PS/c26-18-9-13(1-7-17(18)25(29,30)40(37,38)39)11-33(16-6-8-19(27)20(28)10-16)24-32-21(12-41-24)14-2-4-15(5-3-14)31-22(34)23(35)36/h1-10,12H,11H2,(H,31,34)(H,35,36)(H2,37,38,39).
What are the key properties of 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid?
2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid has a molecular weight of 707.27 g/mol, XLogP of 7.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 11600112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).