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

C26H18BrCl2F2N2O5PS — CID 11636163

IUPAC(E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C26H18BrCl2F2N2O5PS/c27-20-11-16(3-8-19(20)26(30,31)39(36,37)38)13-33(18-7-9-21(28)22(29)12-18)25-32-23(14-40-25)17-5-1-15(2-6-17)4-10-24(34)35/h1-12,14H,13H2,(H,34,35)(H2,36,37,38)/b10-4+
InChIKeyFQPXCFXAGDROLK-ONNFQVAWSA-N
MW690.29 g/mol
LogP8.54
Rot. Bonds9

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

(E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid (PubChem CID 11636163) has the molecular formula C26H18BrCl2F2N2O5PS and a molecular weight of 690.29 g/mol. Its IUPAC name is (E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid
PubChem CID11636163
Molecular FormulaC26H18BrCl2F2N2O5PS
Molecular Weight690.29 g/mol
Exact Mass687.92
IUPAC Name(E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2csc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C26H18BrCl2F2N2O5PS/c27-20-11-16(3-8-19(20)26(30,31)39(36,37)38)13-33(18-7-9-21(28)22(29)12-18)25-32-23(14-40-25)17-5-1-15(2-6-17)4-10-24(34)35/h1-12,14H,13H2,(H,34,35)(H2,36,37,38)/b10-4+
InChIKeyFQPXCFXAGDROLK-ONNFQVAWSA-N
XLogP8.54
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.29
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid (CID 11636163) is (E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/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 (E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is FQPXCFXAGDROLK-ONNFQVAWSA-N. The full InChI is InChI=1S/C26H18BrCl2F2N2O5PS/c27-20-11-16(3-8-19(20)26(30,31)39(36,37)38)13-33(18-7-9-21(28)22(29)12-18)25-32-23(14-40-25)17-5-1-15(2-6-17)4-10-24(34)35/h1-12,14H,13H2,(H,34,35)(H2,36,37,38)/b10-4+.
What are the key properties of (E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 690.29 g/mol, XLogP of 8.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11636163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).