2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile

C12H10ClN3OS — CID 104881388

IUPAC2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2ncc(Cl)s2)c1
InChIInChI=1S/C12H10ClN3OS/c13-11-7-16-12(18-11)8-15-9-2-1-3-10(6-9)17-5-4-14/h1-3,6-7,15H,5,8H2
InChIKeyGLZZEBFWZGGFFW-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.31
Rot. Bonds5

About 2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile

2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile (PubChem CID 104881388) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile
PubChem CID104881388
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2ncc(Cl)s2)c1
InChIInChI=1S/C12H10ClN3OS/c13-11-7-16-12(18-11)8-15-9-2-1-3-10(6-9)17-5-4-14/h1-3,6-7,15H,5,8H2
InChIKeyGLZZEBFWZGGFFW-UHFFFAOYSA-N
XLogP3.31
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151
2-[3-(1,3-thiazol-5-ylmethylamino)phenoxy]acetonitrile
CID 62760732
2-[3-[(2,5-difluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721091
2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile
CID 115380015
2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721105
2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile
CID 54976517
2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile
CID 62749072
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
CID 43721163
6-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]pyridin-3-amine
CID 104877929
2-[3-[(4-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 62136451
2-[3-[(5-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 103960910
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile (CID 104881388) is 2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile is N#CCOc1cccc(NCc2ncc(Cl)s2)c1.
What is the InChIKey of 2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile?
The InChIKey is GLZZEBFWZGGFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c13-11-7-16-12(18-11)8-15-9-2-1-3-10(6-9)17-5-4-14/h1-3,6-7,15H,5,8H2.
What are the key properties of 2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile?
2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile has a molecular weight of 279.75 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 104881388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).