[[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane

C19H20BrF2N2O3PS — CID 90871547

IUPAC[[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane
SMILESCC.[H]/N=c1\scc(-c2ccccc2)n1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C17H14BrF2N2O3PS.C2H6/c18-14-8-11(6-7-13(14)17(19,20)26(23,24)25)9-22-15(10-27-16(22)21)12-4-2-1-3-5-12;1-2/h1-8,10,21H,9H2,(H2,23,24,25);1-2H3/b21-16-;
InChIKeyYTCPIFYTFHOPIP-PLMZOXRSSA-N
MW505.32 g/mol
LogP5.76
Rot. Bonds5

About [[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane

[[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane (PubChem CID 90871547) has the molecular formula C19H20BrF2N2O3PS and a molecular weight of 505.32 g/mol. Its IUPAC name is [[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane.

Molecular Properties

Compound Name[[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane
PubChem CID90871547
Molecular FormulaC19H20BrF2N2O3PS
Molecular Weight505.32 g/mol
Exact Mass504.01
IUPAC Name[[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane
SMILESCC.[H]/N=c1\scc(-c2ccccc2)n1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C17H14BrF2N2O3PS.C2H6/c18-14-8-11(6-7-13(14)17(19,20)26(23,24)25)9-22-15(10-27-16(22)21)12-4-2-1-3-5-12;1-2/h1-8,10,21H,9H2,(H2,23,24,25);1-2H3/b21-16-;
InChIKeyYTCPIFYTFHOPIP-PLMZOXRSSA-N
XLogP5.76
TPSA86.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.32
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane?
The IUPAC name of [[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane (CID 90871547) is [[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane.
What is the SMILES notation for [[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane?
The canonical SMILES for [[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane is CC.[H]/N=c1\scc(-c2ccccc2)n1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane?
The InChIKey is YTCPIFYTFHOPIP-PLMZOXRSSA-N. The full InChI is InChI=1S/C17H14BrF2N2O3PS.C2H6/c18-14-8-11(6-7-13(14)17(19,20)26(23,24)25)9-22-15(10-27-16(22)21)12-4-2-1-3-5-12;1-2/h1-8,10,21H,9H2,(H2,23,24,25);1-2H3/b21-16-;.
What are the key properties of [[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane?
[[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane has a molecular weight of 505.32 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(2-imino-4-phenyl-1,3-thiazol-3-yl)methyl]phenyl]-difluoromethyl]phosphonic acid;ethane is sourced from PubChem (CID 90871547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).