4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol

C26H24FN3O3P2S — CID 167073272

IUPAC4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol
SMILESCOc1cc2c(Oc3cc4sc(NCc5cccc(C(C)(F)P)c5)nc4cc3P)ccnc2cc1O
InChIInChI=1S/C26H24FN3O3P2S/c1-26(27,35)15-5-3-4-14(8-15)13-29-25-30-18-11-23(34)22(12-24(18)36-25)33-20-6-7-28-17-10-19(31)21(32-2)9-16(17)20/h3-12,31H,13,34-35H2,1-2H3,(H,29,30)
InChIKeyHXAOARBYOUTTAG-UHFFFAOYSA-N
MW539.51 g/mol
LogP6.48
Rot. Bonds7

About 4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol

4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol (PubChem CID 167073272) has the molecular formula C26H24FN3O3P2S and a molecular weight of 539.51 g/mol. Its IUPAC name is 4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol.

Molecular Properties

Compound Name4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol
PubChem CID167073272
Molecular FormulaC26H24FN3O3P2S
Molecular Weight539.51 g/mol
Exact Mass539.10
IUPAC Name4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol
SMILESCOc1cc2c(Oc3cc4sc(NCc5cccc(C(C)(F)P)c5)nc4cc3P)ccnc2cc1O
InChIInChI=1S/C26H24FN3O3P2S/c1-26(27,35)15-5-3-4-14(8-15)13-29-25-30-18-11-23(34)22(12-24(18)36-25)33-20-6-7-28-17-10-19(31)21(32-2)9-16(17)20/h3-12,31H,13,34-35H2,1-2H3,(H,29,30)
InChIKeyHXAOARBYOUTTAG-UHFFFAOYSA-N
XLogP6.48
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 91102546
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 11397684
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 160764690
6-fluoro-N-[(3-methoxyphenyl)methyl]-1,3-benzothiazol-2-amine
CID 79143476
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
1-benzyl-3-[6-(6-hydroxy-7-methoxyquinolin-4-yl)oxynaphthalen-1-yl]urea
CID 143083833
N-benzyl-5-methoxy-1,3-benzothiazol-2-amine
CID 7208982
4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride
CID 53352392
4-[4-(6-anilinopyridazin-3-yl)-2-fluorophenoxy]-6-methoxyquinolin-7-ol
CID 143237170
4-(4-amino-2-fluorophenoxy)-7-methoxyquinolin-6-ol
CID 67522286
4-fluoro-N-[(3-fluorophenyl)methyl]-3-(6-methoxy-7-methylquinolin-4-yl)oxybenzamide
CID 167533681
2-[3-(6,7-dimethoxyquinolin-4-yl)oxy-6-methyl-2-pyridinyl]-2-phenylpropanoic acid
CID 91405019

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol?
The IUPAC name of 4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol (CID 167073272) is 4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol.
What is the SMILES notation for 4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol?
The canonical SMILES for 4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol is COc1cc2c(Oc3cc4sc(NCc5cccc(C(C)(F)P)c5)nc4cc3P)ccnc2cc1O.
What is the InChIKey of 4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol?
The InChIKey is HXAOARBYOUTTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3P2S/c1-26(27,35)15-5-3-4-14(8-15)13-29-25-30-18-11-23(34)22(12-24(18)36-25)33-20-6-7-28-17-10-19(31)21(32-2)9-16(17)20/h3-12,31H,13,34-35H2,1-2H3,(H,29,30).
What are the key properties of 4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol?
4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol has a molecular weight of 539.51 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol is sourced from PubChem (CID 167073272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).