2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile

C12H11N3OS — CID 79046493

IUPAC2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNc1nccs1
InChIInChI=1S/C12H11N3OS/c13-5-7-16-11-4-2-1-3-10(11)9-15-12-14-6-8-17-12/h1-4,6,8H,7,9H2,(H,14,15)
InChIKeyFMXMQUSMCVWZCC-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.66
Rot. Bonds5

About 2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile

2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 79046493) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile
PubChem CID79046493
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNc1nccs1
InChIInChI=1S/C12H11N3OS/c13-5-7-16-11-4-2-1-3-10(11)9-15-12-14-6-8-17-12/h1-4,6,8H,7,9H2,(H,14,15)
InChIKeyFMXMQUSMCVWZCC-UHFFFAOYSA-N
XLogP2.66
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile (CID 79046493) is 2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNc1nccs1.
What is the InChIKey of 2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is FMXMQUSMCVWZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c13-5-7-16-11-4-2-1-3-10(11)9-15-12-14-6-8-17-12/h1-4,6,8H,7,9H2,(H,14,15).
What are the key properties of 2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile?
2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 245.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-thiazol-2-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 79046493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).