4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one

C12H12ClFN2OS — CID 106380156

IUPAC4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2OS/c1-7(8-2-3-11(14)10(13)4-8)15-5-9-6-18-12(17)16-9/h2-4,6-7,15H,5H2,1H3,(H,16,17)
InChIKeyVNSGUOYEEOVPGQ-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.08
Rot. Bonds4

About 4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one

4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380156) has the molecular formula C12H12ClFN2OS and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380156
Molecular FormulaC12H12ClFN2OS
Molecular Weight286.76 g/mol
Exact Mass286.03
IUPAC Name4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2OS/c1-7(8-2-3-11(14)10(13)4-8)15-5-9-6-18-12(17)16-9/h2-4,6-7,15H,5H2,1H3,(H,16,17)
InChIKeyVNSGUOYEEOVPGQ-UHFFFAOYSA-N
XLogP3.08
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(2,5-difluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380489
4-[[1-(2,5-dichlorothiophen-3-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181273
4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380464
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190
4-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380008
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
4-[[1-(2-hydroxyphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181361
4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379927
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54884734
4-[[(2,5-dichlorophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379948
methyl 2-[1-(3-chloro-4-fluorophenyl)ethylamino]acetate
CID 43200173

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380156) is 4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one is CC(NCc1csc(=O)[nH]1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is VNSGUOYEEOVPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2OS/c1-7(8-2-3-11(14)10(13)4-8)15-5-9-6-18-12(17)16-9/h2-4,6-7,15H,5H2,1H3,(H,16,17).
What are the key properties of 4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 286.76 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).