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

C27H18BrCl2F2N2O3PS — CID 11534822

IUPAC[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc4ccccc4c3)cs2)cc1Br
InChIInChI=1S/C27H18BrCl2F2N2O3PS/c28-22-11-16(5-9-21(22)27(31,32)38(35,36)37)14-34(20-8-10-23(29)24(30)13-20)26-33-25(15-39-26)19-7-6-17-3-1-2-4-18(17)12-19/h1-13,15H,14H2,(H2,35,36,37)
InChIKeyUVXPMSMGHCBARI-UHFFFAOYSA-N
MW670.30 g/mol
LogP9.60
Rot. Bonds7

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

[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11534822) has the molecular formula C27H18BrCl2F2N2O3PS and a molecular weight of 670.30 g/mol. Its IUPAC name is [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11534822
Molecular FormulaC27H18BrCl2F2N2O3PS
Molecular Weight670.30 g/mol
Exact Mass667.93
IUPAC Name[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc4ccccc4c3)cs2)cc1Br
InChIInChI=1S/C27H18BrCl2F2N2O3PS/c28-22-11-16(5-9-21(22)27(31,32)38(35,36)37)14-34(20-8-10-23(29)24(30)13-20)26-33-25(15-39-26)19-7-6-17-3-1-2-4-18(17)12-19/h1-13,15H,14H2,(H2,35,36,37)
InChIKeyUVXPMSMGHCBARI-UHFFFAOYSA-N
XLogP9.60
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.30
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11534822) is [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-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-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc4ccccc4c3)cs2)cc1Br.
What is the InChIKey of [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is UVXPMSMGHCBARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrCl2F2N2O3PS/c28-22-11-16(5-9-21(22)27(31,32)38(35,36)37)14-34(20-8-10-23(29)24(30)13-20)26-33-25(15-39-26)19-7-6-17-3-1-2-4-18(17)12-19/h1-13,15H,14H2,(H2,35,36,37).
What are the key properties of [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 670.30 g/mol, XLogP of 9.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11534822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).