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

C25H21ClF6N4O6S — CID 117077743

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

N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077743) has the molecular formula C25H21ClF6N4O6S and a molecular weight of 654.97 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077743
• Molecular Formula: C25H21ClF6N4O6S
• Molecular Weight: 654.97 g/mol
• Exact Mass: 654.08
• IUPAC Name: N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN(Cc1cccc(Cl)c1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H19ClN4O2S.2C2HF3O2/c1-28-8-7-26(13-14-3-2-4-17(22)9-14)21(27)20-25-18-6-5-15(10-19(18)29-20)16-11-23-24-12-16;2*3-2(4,5)1(6)7/h2-6,9-12H,7-8,13H2,1H3,(H,23,24);2*(H,6,7)
• InChIKey: AYZQREUYFAOLRA-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.97
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077743) is N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCN(Cc1cccc(Cl)c1)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-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AYZQREUYFAOLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S.2C2HF3O2/c1-28-8-7-26(13-14-3-2-4-17(22)9-14)21(27)20-25-18-6-5-15(10-19(18)29-20)16-11-23-24-12-16;2*3-2(4,5)1(6)7/h2-6,9-12H,7-8,13H2,1H3,(H,23,24);2*(H,6,7).

What are the key properties of N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 654.97 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).