(2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one

C11H13FN2OS — CID 156552537

IUPAC(2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one
SMILESC/N=C/[C@]1(c2scnc2F)CCCCC1=O
InChIInChI=1S/C11H13FN2OS/c1-13-6-11(5-3-2-4-8(11)15)9-10(12)14-7-16-9/h6-7H,2-5H2,1H3/b13-6+/t11-/m1/s1
InChIKeyWEYZIQZIYYVNGJ-XXLSNGBASA-N
MW240.30 g/mol
LogP2.36
Rot. Bonds2

About (2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one

(2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one (PubChem CID 156552537) has the molecular formula C11H13FN2OS and a molecular weight of 240.30 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one
PubChem CID156552537
Molecular FormulaC11H13FN2OS
Molecular Weight240.30 g/mol
Exact Mass240.07
IUPAC Name(2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one
SMILESC/N=C/[C@]1(c2scnc2F)CCCCC1=O
InChIInChI=1S/C11H13FN2OS/c1-13-6-11(5-3-2-4-8(11)15)9-10(12)14-7-16-9/h6-7H,2-5H2,1H3/b13-6+/t11-/m1/s1
InChIKeyWEYZIQZIYYVNGJ-XXLSNGBASA-N
XLogP2.36
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one?
The IUPAC name of (2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one (CID 156552537) is (2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one.
What is the SMILES notation for (2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one?
The canonical SMILES for (2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one is C/N=C/[C@]1(c2scnc2F)CCCCC1=O.
What is the InChIKey of (2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one?
The InChIKey is WEYZIQZIYYVNGJ-XXLSNGBASA-N. The full InChI is InChI=1S/C11H13FN2OS/c1-13-6-11(5-3-2-4-8(11)15)9-10(12)14-7-16-9/h6-7H,2-5H2,1H3/b13-6+/t11-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one?
(2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one has a molecular weight of 240.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one is sourced from PubChem (CID 156552537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).