4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H16F3N3O4S — CID 56592939

IUPAC4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)c2sc(C(=O)Nc3ccc(C)nc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O2S.C2HF3O2/c1-9-4-7-12(21-3)13-14(9)22-16(19-13)15(20)18-11-6-5-10(2)17-8-11;3-2(4,5)1(6)7/h4-8H,1-3H3,(H,18,20);(H,6,7)
InChIKeyLWPUWAKMHIFJOV-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.20
Rot. Bonds3

About 4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid

4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 56592939) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID56592939
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)c2sc(C(=O)Nc3ccc(C)nc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O2S.C2HF3O2/c1-9-4-7-12(21-3)13-14(9)22-16(19-13)15(20)18-11-6-5-10(2)17-8-11;3-2(4,5)1(6)7/h4-8H,1-3H3,(H,18,20);(H,6,7)
InChIKeyLWPUWAKMHIFJOV-UHFFFAOYSA-N
XLogP4.20
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 56592939) is 4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(C)c2sc(C(=O)Nc3ccc(C)nc3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LWPUWAKMHIFJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S.C2HF3O2/c1-9-4-7-12(21-3)13-14(9)22-16(19-13)15(20)18-11-6-5-10(2)17-8-11;3-2(4,5)1(6)7/h4-8H,1-3H3,(H,18,20);(H,6,7).
What are the key properties of 4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 427.40 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-methyl-N-(6-methyl-3-pyridinyl)-1,3-benzothiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56592939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).