7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid

C17H14F3N3O4S — CID 74763901

IUPAC7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2ccc(OC)c(Oc3nccs3)c2c1
InChIInChI=1S/C15H13N3O2S.C2HF3O2/c1-19-12-5-4-9-2-3-10(14(16)17)8-11(9)13(12)20-15-18-6-7-21-15;3-2(4,5)1(6)7/h2-8H,1H3,(H3,16,17);(H,6,7)
InChIKeyJHYXIKFWVRTVJQ-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.01
Rot. Bonds4

About 7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid

7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 74763901) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is 7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID74763901
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2ccc(OC)c(Oc3nccs3)c2c1
InChIInChI=1S/C15H13N3O2S.C2HF3O2/c1-19-12-5-4-9-2-3-10(14(16)17)8-11(9)13(12)20-15-18-6-7-21-15;3-2(4,5)1(6)7/h2-8H,1H3,(H3,16,17);(H,6,7)
InChIKeyJHYXIKFWVRTVJQ-UHFFFAOYSA-N
XLogP4.01
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate
CID 70060767
4-(1,3-thiazol-2-yloxy)benzenecarboximidamide
CID 57451678
methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
CID 74763851
2-(2,6-dimethoxyphenoxy)-1,3-thiazole
CID 141204146
3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid
CID 159101927
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801
(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 161373997
4-(3-fluoropropoxy)-3-methoxybenzenecarboximidamide
CID 81106848
2-(3,4-dimethoxyphenoxy)-1,3-thiazole
CID 141204086
2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 70005966
ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid
CID 159826725
3-methoxy-4-propoxybenzenecarboximidamide
CID 24709016

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 74763901) is 7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2ccc(OC)c(Oc3nccs3)c2c1.
What is the InChIKey of 7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is JHYXIKFWVRTVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S.C2HF3O2/c1-19-12-5-4-9-2-3-10(14(16)17)8-11(9)13(12)20-15-18-6-7-21-15;3-2(4,5)1(6)7/h2-8H,1H3,(H3,16,17);(H,6,7).
What are the key properties of 7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid?
7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 413.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 74763901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).