[5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid

C15H14FN2O5PS — CID 156528839

IUPAC[5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid
SMILESCC[C@@H](O)c1csc(C(=O)c2cn(P(=O)(O)O)c3ccc(F)cc23)n1
InChIInChI=1S/C15H14FN2O5PS/c1-2-13(19)11-7-25-15(17-11)14(20)10-6-18(24(21,22)23)12-4-3-8(16)5-9(10)12/h3-7,13,19H,2H2,1H3,(H2,21,22,23)/t13-/m1/s1
InChIKeyJBIHENGZVGFNAD-CYBMUJFWSA-N
MW384.33 g/mol
LogP2.85
Rot. Bonds5

About [5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid

[5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid (PubChem CID 156528839) has the molecular formula C15H14FN2O5PS and a molecular weight of 384.33 g/mol. Its IUPAC name is [5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid.

Molecular Properties

Compound Name[5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid
PubChem CID156528839
Molecular FormulaC15H14FN2O5PS
Molecular Weight384.33 g/mol
Exact Mass384.03
IUPAC Name[5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid
SMILESCC[C@@H](O)c1csc(C(=O)c2cn(P(=O)(O)O)c3ccc(F)cc23)n1
InChIInChI=1S/C15H14FN2O5PS/c1-2-13(19)11-7-25-15(17-11)14(20)10-6-18(24(21,22)23)12-4-3-8(16)5-9(10)12/h3-7,13,19H,2H2,1H3,(H2,21,22,23)/t13-/m1/s1
InChIKeyJBIHENGZVGFNAD-CYBMUJFWSA-N
XLogP2.85
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate
CID 162256803
[4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate
CID 156529335
[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate
CID 155231634
(6-fluoro-1H-indol-3-yl)-[4-[(1S)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone;sulfane
CID 160579976
5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid
CID 155231632
(5,7-difluoro-1H-indol-3-yl)-[4-[(1R)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone
CID 155231612
(5,6-difluoro-1H-indol-3-yl)-[4-[(1S)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone
CID 155231624
(5-chloro-1H-indol-3-yl)-[4-[(1R)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone
CID 155231597
[4-[(1S)-1-aminopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;methane
CID 161081199
2-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl]isoindole-1,3-dione
CID 156529355
[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
CID 166829917
methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497286

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid?
The IUPAC name of [5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid (CID 156528839) is [5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid.
What is the SMILES notation for [5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid?
The canonical SMILES for [5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid is CC[C@@H](O)c1csc(C(=O)c2cn(P(=O)(O)O)c3ccc(F)cc23)n1.
What is the InChIKey of [5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid?
The InChIKey is JBIHENGZVGFNAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14FN2O5PS/c1-2-13(19)11-7-25-15(17-11)14(20)10-6-18(24(21,22)23)12-4-3-8(16)5-9(10)12/h3-7,13,19H,2H2,1H3,(H2,21,22,23)/t13-/m1/s1.
What are the key properties of [5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid?
[5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid has a molecular weight of 384.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid is sourced from PubChem (CID 156528839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).