2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid

C16H12F4N4O5S — CID 167773576

IUPAC2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ncn2nc(N[C@H]3CCOc4c(F)cccc43)sc12
InChIInChI=1S/C14H11FN4O3S.C2HF3O2/c15-8-3-1-2-7-9(4-5-22-11(7)8)17-14-18-19-6-16-10(13(20)21)12(19)23-14;3-2(4,5)1(6)7/h1-3,6,9H,4-5H2,(H,17,18)(H,20,21);(H,6,7)/t9-;/m0./s1
InChIKeyVTJAVOINTLVWKL-FVGYRXGTSA-N
MW448.35 g/mol
LogP3.20
Rot. Bonds3

About 2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid

2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167773576) has the molecular formula C16H12F4N4O5S and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167773576
Molecular FormulaC16H12F4N4O5S
Molecular Weight448.35 g/mol
Exact Mass448.05
IUPAC Name2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ncn2nc(N[C@H]3CCOc4c(F)cccc43)sc12
InChIInChI=1S/C14H11FN4O3S.C2HF3O2/c15-8-3-1-2-7-9(4-5-22-11(7)8)17-14-18-19-6-16-10(13(20)21)12(19)23-14;3-2(4,5)1(6)7/h1-3,6,9H,4-5H2,(H,17,18)(H,20,21);(H,6,7)/t9-;/m0./s1
InChIKeyVTJAVOINTLVWKL-FVGYRXGTSA-N
XLogP3.20
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167773576) is 2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ncn2nc(N[C@H]3CCOc4c(F)cccc43)sc12.
What is the InChIKey of 2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VTJAVOINTLVWKL-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H11FN4O3S.C2HF3O2/c15-8-3-1-2-7-9(4-5-22-11(7)8)17-14-18-19-6-16-10(13(20)21)12(19)23-14;3-2(4,5)1(6)7/h1-3,6,9H,4-5H2,(H,17,18)(H,20,21);(H,6,7)/t9-;/m0./s1.
What are the key properties of 2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 448.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[5,1-b][1,3,4]thiadiazole-7-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167773576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).