N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C23H18F6N4O5S — CID 117077521

IUPACN-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccccc1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16N4OS.2C2HF3O2/c1-23(12-13-5-3-2-4-6-13)19(24)18-22-16-8-7-14(9-17(16)25-18)15-10-20-21-11-15;2*3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,20,21);2*(H,6,7)
InChIKeySPFIMQQMYPLOEP-UHFFFAOYSA-N
MW576.48 g/mol
LogP5.23
Rot. Bonds4

About N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077521) has the molecular formula C23H18F6N4O5S and a molecular weight of 576.48 g/mol. Its IUPAC name is N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117077521
Molecular FormulaC23H18F6N4O5S
Molecular Weight576.48 g/mol
Exact Mass576.09
IUPAC NameN-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccccc1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16N4OS.2C2HF3O2/c1-23(12-13-5-3-2-4-6-13)19(24)18-22-16-8-7-14(9-17(16)25-18)15-10-20-21-11-15;2*3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,20,21);2*(H,6,7)
InChIKeySPFIMQQMYPLOEP-UHFFFAOYSA-N
XLogP5.23
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.48
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077521) is N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccccc1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SPFIMQQMYPLOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS.2C2HF3O2/c1-23(12-13-5-3-2-4-6-13)19(24)18-22-16-8-7-14(9-17(16)25-18)15-10-20-21-11-15;2*3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,20,21);2*(H,6,7).
What are the key properties of N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.48 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).