N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid)

C24H19F6N3O5S — CID 117076762

IUPACN-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CNc2nc3ccc(-c4ccncc4)cc3s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3OS.2C2HF3O2/c1-24-17-5-2-14(3-6-17)13-22-20-23-18-7-4-16(12-19(18)25-20)15-8-10-21-11-9-15;2*3-2(4,5)1(6)7/h2-12H,13H2,1H3,(H,22,23);2*(H,6,7)
InChIKeyCMCLRBNSDLOAKG-UHFFFAOYSA-N
MW575.49 g/mol
LogP6.25
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076762) has the molecular formula C24H19F6N3O5S and a molecular weight of 575.49 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076762
Molecular FormulaC24H19F6N3O5S
Molecular Weight575.49 g/mol
Exact Mass575.09
IUPAC NameN-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CNc2nc3ccc(-c4ccncc4)cc3s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3OS.2C2HF3O2/c1-24-17-5-2-14(3-6-17)13-22-20-23-18-7-4-16(12-19(18)25-20)15-8-10-21-11-9-15;2*3-2(4,5)1(6)7/h2-12H,13H2,1H3,(H,22,23);2*(H,6,7)
InChIKeyCMCLRBNSDLOAKG-UHFFFAOYSA-N
XLogP6.25
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 117076762) is N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CNc2nc3ccc(-c4ccncc4)cc3s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CMCLRBNSDLOAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS.2C2HF3O2/c1-24-17-5-2-14(3-6-17)13-22-20-23-18-7-4-16(12-19(18)25-20)15-8-10-21-11-9-15;2*3-2(4,5)1(6)7/h2-12H,13H2,1H3,(H,22,23);2*(H,6,7).
What are the key properties of N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.49 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).