N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine

C14H16ClFN2OS — CID 2392731

IUPACN-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine
SMILESCOC[C@@H](C)n1c(C)cs/c1=N\c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H16ClFN2OS/c1-9(7-19-3)18-10(2)8-20-14(18)17-11-4-5-12(15)13(16)6-11/h4-6,8-9H,7H2,1-3H3/b17-14-/t9-/m1/s1
InChIKeyNYPQBTAPLKBABA-OZEFSGHTSA-N
MW314.81 g/mol
LogP4.09
Rot. Bonds4

About N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine

N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine (PubChem CID 2392731) has the molecular formula C14H16ClFN2OS and a molecular weight of 314.81 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine
PubChem CID2392731
Molecular FormulaC14H16ClFN2OS
Molecular Weight314.81 g/mol
Exact Mass314.07
IUPAC NameN-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine
SMILESCOC[C@@H](C)n1c(C)cs/c1=N\c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H16ClFN2OS/c1-9(7-19-3)18-10(2)8-20-14(18)17-11-4-5-12(15)13(16)6-11/h4-6,8-9H,7H2,1-3H3/b17-14-/t9-/m1/s1
InChIKeyNYPQBTAPLKBABA-OZEFSGHTSA-N
XLogP4.09
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine (CID 2392731) is N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine is COC[C@@H](C)n1c(C)cs/c1=N\c1ccc(Cl)c(F)c1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine?
The InChIKey is NYPQBTAPLKBABA-OZEFSGHTSA-N. The full InChI is InChI=1S/C14H16ClFN2OS/c1-9(7-19-3)18-10(2)8-20-14(18)17-11-4-5-12(15)13(16)6-11/h4-6,8-9H,7H2,1-3H3/b17-14-/t9-/m1/s1.
What are the key properties of N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine?
N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine has a molecular weight of 314.81 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2392731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).