N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine

C17H14ClFN2OS — CID 44615790

IUPACN-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
SMILESFc1ccc(COc2ccc(CNc3nccs3)cc2)c(Cl)c1
InChIInChI=1S/C17H14ClFN2OS/c18-16-9-14(19)4-3-13(16)11-22-15-5-1-12(2-6-15)10-21-17-20-7-8-23-17/h1-9H,10-11H2,(H,20,21)
InChIKeyOKDXVCQFWHUGGI-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.13
Rot. Bonds6

About N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine (PubChem CID 44615790) has the molecular formula C17H14ClFN2OS and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
PubChem CID44615790
Molecular FormulaC17H14ClFN2OS
Molecular Weight348.83 g/mol
Exact Mass348.05
IUPAC NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
SMILESFc1ccc(COc2ccc(CNc3nccs3)cc2)c(Cl)c1
InChIInChI=1S/C17H14ClFN2OS/c18-16-9-14(19)4-3-13(16)11-22-15-5-1-12(2-6-15)10-21-17-20-7-8-23-17/h1-9H,10-11H2,(H,20,21)
InChIKeyOKDXVCQFWHUGGI-UHFFFAOYSA-N
XLogP5.13
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine (CID 44615790) is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine is Fc1ccc(COc2ccc(CNc3nccs3)cc2)c(Cl)c1.
What is the InChIKey of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine?
The InChIKey is OKDXVCQFWHUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2OS/c18-16-9-14(19)4-3-13(16)11-22-15-5-1-12(2-6-15)10-21-17-20-7-8-23-17/h1-9H,10-11H2,(H,20,21).
What are the key properties of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine?
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine has a molecular weight of 348.83 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 44615790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).