6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine

C14H14FN3S — CID 106033688

IUPAC6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2cc(F)ccc2CN1CCc1csc(C)n1
InChIInChI=1S/C14H14FN3S/c1-9-17-12(8-19-9)4-5-18-7-10-2-3-11(15)6-13(10)14(18)16/h2-3,6,8,16H,4-5,7H2,1H3/b16-14-
InChIKeyBOCLTGUZPUXOQF-PEZBUJJGSA-N
MW275.35 g/mol
LogP2.97
Rot. Bonds3

About 6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine

6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine (PubChem CID 106033688) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine.

Molecular Properties

Compound Name6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine
PubChem CID106033688
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2cc(F)ccc2CN1CCc1csc(C)n1
InChIInChI=1S/C14H14FN3S/c1-9-17-12(8-19-9)4-5-18-7-10-2-3-11(15)6-13(10)14(18)16/h2-3,6,8,16H,4-5,7H2,1H3/b16-14-
InChIKeyBOCLTGUZPUXOQF-PEZBUJJGSA-N
XLogP2.97
TPSA39.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine?
The IUPAC name of 6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine (CID 106033688) is 6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine.
What is the SMILES notation for 6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine?
The canonical SMILES for 6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine is [H]/N=C1/c2cc(F)ccc2CN1CCc1csc(C)n1.
What is the InChIKey of 6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine?
The InChIKey is BOCLTGUZPUXOQF-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-9-17-12(8-19-9)4-5-18-7-10-2-3-11(15)6-13(10)14(18)16/h2-3,6,8,16H,4-5,7H2,1H3/b16-14-.
What are the key properties of 6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine?
6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine has a molecular weight of 275.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine is sourced from PubChem (CID 106033688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).