N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C16H12F3N3O3S — CID 11639553

IUPACN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(Nc1ccc2sc(CO)nc2c1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)8-25-13-4-1-9(6-20-13)15(24)21-10-2-3-12-11(5-10)22-14(7-23)26-12/h1-6,23H,7-8H2,(H,21,24)
InChIKeyWXKGNWGKQBFKKW-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.38
Rot. Bonds5

About N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 11639553) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID11639553
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(Nc1ccc2sc(CO)nc2c1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)8-25-13-4-1-9(6-20-13)15(24)21-10-2-3-12-11(5-10)22-14(7-23)26-12/h1-6,23H,7-8H2,(H,21,24)
InChIKeyWXKGNWGKQBFKKW-UHFFFAOYSA-N
XLogP3.38
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 11639553) is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is O=C(Nc1ccc2sc(CO)nc2c1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is WXKGNWGKQBFKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c17-16(18,19)8-25-13-4-1-9(6-20-13)15(24)21-10-2-3-12-11(5-10)22-14(7-23)26-12/h1-6,23H,7-8H2,(H,21,24).
What are the key properties of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 383.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11639553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).