4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid

C22H16F3N3O4S — CID 117076717

IUPAC4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)Nc2nc3ccc(-c4ccncc4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15N3O2S.C2HF3O2/c1-25-16-5-2-14(3-6-16)19(24)23-20-22-17-7-4-15(12-18(17)26-20)13-8-10-21-11-9-13;3-2(4,5)1(6)7/h2-12H,1H3,(H,22,23,24);(H,6,7)
InChIKeyUNHSDVWKGAHACH-UHFFFAOYSA-N
MW475.45 g/mol
LogP5.25
Rot. Bonds4

About 4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid

4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117076717) has the molecular formula C22H16F3N3O4S and a molecular weight of 475.45 g/mol. Its IUPAC name is 4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID117076717
Molecular FormulaC22H16F3N3O4S
Molecular Weight475.45 g/mol
Exact Mass475.08
IUPAC Name4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)Nc2nc3ccc(-c4ccncc4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15N3O2S.C2HF3O2/c1-25-16-5-2-14(3-6-16)19(24)23-20-22-17-7-4-15(12-18(17)26-20)13-8-10-21-11-9-13;3-2(4,5)1(6)7/h2-12H,1H3,(H,22,23,24);(H,6,7)
InChIKeyUNHSDVWKGAHACH-UHFFFAOYSA-N
XLogP5.25
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 117076717) is 4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)Nc2nc3ccc(-c4ccncc4)cc3s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UNHSDVWKGAHACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S.C2HF3O2/c1-25-16-5-2-14(3-6-16)19(24)23-20-22-17-7-4-15(12-18(17)26-20)13-8-10-21-11-9-13;3-2(4,5)1(6)7/h2-12H,1H3,(H,22,23,24);(H,6,7).
What are the key properties of 4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).