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

C26H21F6N3O6S — CID 117076933

IUPAC4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)c4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19N3O2S.2C2HF3O2/c1-26-17-3-5-19-15(9-17)8-16(12-27-19)22-25-18-4-2-13(10-20(18)28-22)14-6-7-24-21(23)11-14;2*3-2(4,5)1(6)7/h2-7,9-11,16H,8,12H2,1H3,(H2,23,24);2*(H,6,7)
InChIKeyWZEACXFHAGJCCN-UHFFFAOYSA-N
MW617.52 g/mol
LogP5.93
Rot. Bonds3

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

4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076933) has the molecular formula C26H21F6N3O6S and a molecular weight of 617.52 g/mol. Its IUPAC name is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076933
Molecular FormulaC26H21F6N3O6S
Molecular Weight617.52 g/mol
Exact Mass617.11
IUPAC Name4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)c4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19N3O2S.2C2HF3O2/c1-26-17-3-5-19-15(9-17)8-16(12-27-19)22-25-18-4-2-13(10-20(18)28-22)14-6-7-24-21(23)11-14;2*3-2(4,5)1(6)7/h2-7,9-11,16H,8,12H2,1H3,(H2,23,24);2*(H,6,7)
InChIKeyWZEACXFHAGJCCN-UHFFFAOYSA-N
XLogP5.93
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.52
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 117076933) is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)c4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WZEACXFHAGJCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S.2C2HF3O2/c1-26-17-3-5-19-15(9-17)8-16(12-27-19)22-25-18-4-2-13(10-20(18)28-22)14-6-7-24-21(23)11-14;2*3-2(4,5)1(6)7/h2-7,9-11,16H,8,12H2,1H3,(H2,23,24);2*(H,6,7).
What are the key properties of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 617.52 g/mol, XLogP of 5.93, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).