4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole

C19H15NOS — CID 141142134

IUPAC4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole
SMILESC(#Cc1ccc(OCCc2cscn2)cc1)c1ccccc1
InChIInChI=1S/C19H15NOS/c1-2-4-16(5-3-1)6-7-17-8-10-19(11-9-17)21-13-12-18-14-22-15-20-18/h1-5,8-11,14-15H,12-13H2
InChIKeyIJTDEHWQHVOVHS-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.16
Rot. Bonds4

About 4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole

4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole (PubChem CID 141142134) has the molecular formula C19H15NOS and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole
PubChem CID141142134
Molecular FormulaC19H15NOS
Molecular Weight305.40 g/mol
Exact Mass305.09
IUPAC Name4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole
SMILESC(#Cc1ccc(OCCc2cscn2)cc1)c1ccccc1
InChIInChI=1S/C19H15NOS/c1-2-4-16(5-3-1)6-7-17-8-10-19(11-9-17)21-13-12-18-14-22-15-20-18/h1-5,8-11,14-15H,12-13H2
InChIKeyIJTDEHWQHVOVHS-UHFFFAOYSA-N
XLogP4.16
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazole
CID 142639749
2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59759414
1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene
CID 102197588
6-[4-[2-(1,3-thiazol-4-yl)ethoxy]phenyl]piperidin-2-one
CID 167867873
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
2-phenoxy-N-(1,3-thiazol-4-ylmethyl)ethanesulfonamide
CID 122558057
4-[3-(2,6-difluorophenoxy)propyl]-1,3-thiazole
CID 141135135
4-[(4-pyridin-4-ylphenoxy)methyl]-1,3-thiazole
CID 166360385
4-(2-pyridin-2-ylethoxy)phenol
CID 60892821
benzyl 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 86907808
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-(4-fluorophenoxy)-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 49345468

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole?
The IUPAC name of 4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole (CID 141142134) is 4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole?
The canonical SMILES for 4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole is C(#Cc1ccc(OCCc2cscn2)cc1)c1ccccc1.
What is the InChIKey of 4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole?
The InChIKey is IJTDEHWQHVOVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NOS/c1-2-4-16(5-3-1)6-7-17-8-10-19(11-9-17)21-13-12-18-14-22-15-20-18/h1-5,8-11,14-15H,12-13H2.
What are the key properties of 4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole?
4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole has a molecular weight of 305.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole is sourced from PubChem (CID 141142134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).