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

C24H18F6N4O5S — CID 117076969

IUPAC4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nccc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N4OS.2C2HF3O2/c21-20-22-8-7-15(24-20)12-5-6-16-18(10-12)26-19(23-16)14-9-13-3-1-2-4-17(13)25-11-14;2*3-2(4,5)1(6)7/h1-8,10,14H,9,11H2,(H2,21,22,24);2*(H,6,7)
InChIKeyCAORMAXPMKPHKN-UHFFFAOYSA-N
MW588.49 g/mol
LogP5.32
Rot. Bonds2

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

4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076969) has the molecular formula C24H18F6N4O5S and a molecular weight of 588.49 g/mol. Its IUPAC name is 4-[2-(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-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076969
Molecular FormulaC24H18F6N4O5S
Molecular Weight588.49 g/mol
Exact Mass588.09
IUPAC Name4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nccc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N4OS.2C2HF3O2/c21-20-22-8-7-15(24-20)12-5-6-16-18(10-12)26-19(23-16)14-9-13-3-1-2-4-17(13)25-11-14;2*3-2(4,5)1(6)7/h1-8,10,14H,9,11H2,(H2,21,22,24);2*(H,6,7)
InChIKeyCAORMAXPMKPHKN-UHFFFAOYSA-N
XLogP5.32
TPSA148.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(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-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 117076969) is 4-[2-(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-(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-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CAORMAXPMKPHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS.2C2HF3O2/c21-20-22-8-7-15(24-20)12-5-6-16-18(10-12)26-19(23-16)14-9-13-3-1-2-4-17(13)25-11-14;2*3-2(4,5)1(6)7/h1-8,10,14H,9,11H2,(H2,21,22,24);2*(H,6,7).
What are the key properties of 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
4-[2-(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 588.49 g/mol, XLogP of 5.32, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(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 117076969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).