2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole

C22H21NO2S — CID 15049978

IUPAC2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole
SMILESCCC(OC)(c1cccc(OCC#Cc2ccccc2)c1)c1nccs1
InChIInChI=1S/C22H21NO2S/c1-3-22(24-2,21-23-14-16-26-21)19-12-7-13-20(17-19)25-15-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-14,16-17H,3,15H2,1-2H3
InChIKeyIVHLUONAITWGBP-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.87
Rot. Bonds6

About 2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole

2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole (PubChem CID 15049978) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole
PubChem CID15049978
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole
SMILESCCC(OC)(c1cccc(OCC#Cc2ccccc2)c1)c1nccs1
InChIInChI=1S/C22H21NO2S/c1-3-22(24-2,21-23-14-16-26-21)19-12-7-13-20(17-19)25-15-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-14,16-17H,3,15H2,1-2H3
InChIKeyIVHLUONAITWGBP-UHFFFAOYSA-N
XLogP4.87
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164272
CID 164272
CID 10069970
CID 10069970
CID 131453
CID 131453
CID 10684790
CID 10684790
CID 15015316
CID 15015316
CID 19773051
CID 19773051
CID 10362915
CID 10362915
CID 11742136
CID 11742136
CID 15050004
CID 15050004
CID 15050005
CID 15050005
CID 44274250
CID 44274250
CID 44309358
CID 44309358

Frequently Asked Questions

What is the IUPAC name of 2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole?
The IUPAC name of 2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole (CID 15049978) is 2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole?
The canonical SMILES for 2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole is CCC(OC)(c1cccc(OCC#Cc2ccccc2)c1)c1nccs1.
What is the InChIKey of 2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole?
The InChIKey is IVHLUONAITWGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S/c1-3-22(24-2,21-23-14-16-26-21)19-12-7-13-20(17-19)25-15-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-14,16-17H,3,15H2,1-2H3.
What are the key properties of 2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole?
2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole has a molecular weight of 363.48 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methoxy-1-[3-(3-phenylprop-2-ynoxy)phenyl]propyl]-1,3-thiazole is sourced from PubChem (CID 15049978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).