N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine

C13H14ClFN2OS — CID 23849431

IUPACN-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine
SMILESCOCCn1c(C)cs/c1=N\c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H14ClFN2OS/c1-9-8-19-13(17(9)5-6-18-2)16-10-3-4-11(14)12(15)7-10/h3-4,7-8H,5-6H2,1-2H3/b16-13-
InChIKeyPMSABYXKEAWWMT-SSZFMOIBSA-N
MW300.79 g/mol
LogP3.53
Rot. Bonds4

About N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine

N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine (PubChem CID 23849431) has the molecular formula C13H14ClFN2OS and a molecular weight of 300.79 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine
PubChem CID23849431
Molecular FormulaC13H14ClFN2OS
Molecular Weight300.79 g/mol
Exact Mass300.05
IUPAC NameN-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine
SMILESCOCCn1c(C)cs/c1=N\c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H14ClFN2OS/c1-9-8-19-13(17(9)5-6-18-2)16-10-3-4-11(14)12(15)7-10/h3-4,7-8H,5-6H2,1-2H3/b16-13-
InChIKeyPMSABYXKEAWWMT-SSZFMOIBSA-N
XLogP3.53
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.53
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-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine (CID 23849431) is N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine is COCCn1c(C)cs/c1=N\c1ccc(Cl)c(F)c1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine?
The InChIKey is PMSABYXKEAWWMT-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H14ClFN2OS/c1-9-8-19-13(17(9)5-6-18-2)16-10-3-4-11(14)12(15)7-10/h3-4,7-8H,5-6H2,1-2H3/b16-13-.
What are the key properties of N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine?
N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine has a molecular weight of 300.79 g/mol, XLogP of 3.53, 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-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23849431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).