[(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate

C17H20FN3O2S — CID 59542991

IUPAC[(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CSC(c2cc3cc(F)cc(N)c3[nH]2)=N1
InChIInChI=1S/C17H20FN3O2S/c1-17(2,3)16(22)23-7-11-8-24-15(20-11)13-5-9-4-10(18)6-12(19)14(9)21-13/h4-6,11,21H,7-8,19H2,1-3H3/t11-/m1/s1
InChIKeyUBBZVPKHPVPVGA-LLVKDONJSA-N
MW349.43 g/mol
LogP3.34
Rot. Bonds3

About [(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate

[(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59542991) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is [(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID59542991
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name[(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CSC(c2cc3cc(F)cc(N)c3[nH]2)=N1
InChIInChI=1S/C17H20FN3O2S/c1-17(2,3)16(22)23-7-11-8-24-15(20-11)13-5-9-4-10(18)6-12(19)14(9)21-13/h4-6,11,21H,7-8,19H2,1-3H3/t11-/m1/s1
InChIKeyUBBZVPKHPVPVGA-LLVKDONJSA-N
XLogP3.34
TPSA80.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate (CID 59542991) is [(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1CSC(c2cc3cc(F)cc(N)c3[nH]2)=N1.
What is the InChIKey of [(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is UBBZVPKHPVPVGA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-17(2,3)16(22)23-7-11-8-24-15(20-11)13-5-9-4-10(18)6-12(19)14(9)21-13/h4-6,11,21H,7-8,19H2,1-3H3/t11-/m1/s1.
What are the key properties of [(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
[(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 349.43 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-(7-amino-5-fluoro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59542991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).