3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C18H15F3N2O3S — CID 52722170

IUPAC3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESO=C(OCCCc1nc2ccccc2s1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)11-26-15-8-7-12(10-22-15)17(24)25-9-3-6-16-23-13-4-1-2-5-14(13)27-16/h1-2,4-5,7-8,10H,3,6,9,11H2
InChIKeyBJRQHKMJXLWJSS-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.42
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 52722170) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID52722170
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESO=C(OCCCc1nc2ccccc2s1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)11-26-15-8-7-12(10-22-15)17(24)25-9-3-6-16-23-13-4-1-2-5-14(13)27-16/h1-2,4-5,7-8,10H,3,6,9,11H2
InChIKeyBJRQHKMJXLWJSS-UHFFFAOYSA-N
XLogP4.42
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate
CID 60554573
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 42887209
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
4-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)butanamide
CID 2472699
2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
CID 78823092
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
CID 13285733
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 52722170) is 3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is O=C(OCCCc1nc2ccccc2s1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is BJRQHKMJXLWJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c19-18(20,21)11-26-15-8-7-12(10-22-15)17(24)25-9-3-6-16-23-13-4-1-2-5-14(13)27-16/h1-2,4-5,7-8,10H,3,6,9,11H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 52722170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).