4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C24H17F7N4O5S — CID 117076970

IUPAC4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(F)cc5C4)sc3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15FN4OS.2C2HF3O2/c21-14-2-4-17-12(8-14)7-13(10-26-17)19-24-16-3-1-11(9-18(16)27-19)15-5-6-23-20(22)25-15;2*3-2(4,5)1(6)7/h1-6,8-9,13H,7,10H2,(H2,22,23,25);2*(H,6,7)
InChIKeyWAWPNJZBMCESHY-UHFFFAOYSA-N
MW606.48 g/mol
LogP5.46
Rot. Bonds2

About 4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076970) has the molecular formula C24H17F7N4O5S and a molecular weight of 606.48 g/mol. Its IUPAC name is 4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076970
Molecular FormulaC24H17F7N4O5S
Molecular Weight606.48 g/mol
Exact Mass606.08
IUPAC Name4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(F)cc5C4)sc3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15FN4OS.2C2HF3O2/c21-14-2-4-17-12(8-14)7-13(10-26-17)19-24-16-3-1-11(9-18(16)27-19)15-5-6-23-20(22)25-15;2*3-2(4,5)1(6)7/h1-6,8-9,13H,7,10H2,(H2,22,23,25);2*(H,6,7)
InChIKeyWAWPNJZBMCESHY-UHFFFAOYSA-N
XLogP5.46
TPSA148.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.48
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 117076970) is 4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Nc1nccc(-c2ccc3nc(C4COc5ccc(F)cc5C4)sc3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WAWPNJZBMCESHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4OS.2C2HF3O2/c21-14-2-4-17-12(8-14)7-13(10-26-17)19-24-16-3-1-11(9-18(16)27-19)15-5-6-23-20(22)25-15;2*3-2(4,5)1(6)7/h1-6,8-9,13H,7,10H2,(H2,22,23,25);2*(H,6,7).
What are the key properties of 4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 606.48 g/mol, XLogP of 5.46, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).