2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile

C13H13N3OS — CID 104717167

IUPAC2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
SMILESCc1ncsc1CCOc1cccc(C#N)c1N
InChIInChI=1S/C13H13N3OS/c1-9-12(18-8-16-9)5-6-17-11-4-2-3-10(7-14)13(11)15/h2-4,8H,5-6,15H2,1H3
InChIKeySWULBQAMCGXROH-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.53
Rot. Bonds4

About 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile

2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile (PubChem CID 104717167) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
PubChem CID104717167
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
SMILESCc1ncsc1CCOc1cccc(C#N)c1N
InChIInChI=1S/C13H13N3OS/c1-9-12(18-8-16-9)5-6-17-11-4-2-3-10(7-14)13(11)15/h2-4,8H,5-6,15H2,1H3
InChIKeySWULBQAMCGXROH-UHFFFAOYSA-N
XLogP2.53
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 43518282
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62071333
4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 63094778
2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 104716748
2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62946834
5-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-3-carbonitrile
CID 54860959
2-amino-3-pentoxybenzonitrile
CID 104717212
2-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]aniline
CID 43174424
2-amino-3-ethoxybenzonitrile
CID 82014474
(Z)-3-amino-2-hydrazinyl-3-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enenitrile
CID 170147977
O-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]hydroxylamine
CID 11228942
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile
CID 24697504

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The IUPAC name of 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile (CID 104717167) is 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile is Cc1ncsc1CCOc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The InChIKey is SWULBQAMCGXROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-12(18-8-16-9)5-6-17-11-4-2-3-10(7-14)13(11)15/h2-4,8H,5-6,15H2,1H3.
What are the key properties of 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile is sourced from PubChem (CID 104717167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).