N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine

C17H16N4OS — CID 71457352

IUPACN-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine
SMILESC/C(COc1ccccc1)=N\Nc1nc(-c2ccccn2)cs1
InChIInChI=1S/C17H16N4OS/c1-13(11-22-14-7-3-2-4-8-14)20-21-17-19-16(12-23-17)15-9-5-6-10-18-15/h2-10,12H,11H2,1H3,(H,19,21)/b20-13+
InChIKeyYVBKKPHOTGEJHO-DEDYPNTBSA-N
MW324.41 g/mol
LogP4.07
Rot. Bonds6

About N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine

N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine (PubChem CID 71457352) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine
PubChem CID71457352
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine
SMILESC/C(COc1ccccc1)=N\Nc1nc(-c2ccccn2)cs1
InChIInChI=1S/C17H16N4OS/c1-13(11-22-14-7-3-2-4-8-14)20-21-17-19-16(12-23-17)15-9-5-6-10-18-15/h2-10,12H,11H2,1H3,(H,19,21)/b20-13+
InChIKeyYVBKKPHOTGEJHO-DEDYPNTBSA-N
XLogP4.07
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine (CID 71457352) is N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine is C/C(COc1ccccc1)=N\Nc1nc(-c2ccccn2)cs1.
What is the InChIKey of N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine?
The InChIKey is YVBKKPHOTGEJHO-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-13(11-22-14-7-3-2-4-8-14)20-21-17-19-16(12-23-17)15-9-5-6-10-18-15/h2-10,12H,11H2,1H3,(H,19,21)/b20-13+.
What are the key properties of N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine?
N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine has a molecular weight of 324.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-phenoxypropan-2-ylideneamino]-4-pyridin-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 71457352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).