4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole

C13H11NOS — CID 11564861

IUPAC4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole
SMILESCOc1cccc(C#Cc2csc(C)n2)c1
InChIInChI=1S/C13H11NOS/c1-10-14-12(9-16-10)7-6-11-4-3-5-13(8-11)15-2/h3-5,8-9H,1-2H3
InChIKeyOFMNNPTVFPHRMM-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.86
Rot. Bonds1

About 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole

4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole (PubChem CID 11564861) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole
PubChem CID11564861
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole
SMILESCOc1cccc(C#Cc2csc(C)n2)c1
InChIInChI=1S/C13H11NOS/c1-10-14-12(9-16-10)7-6-11-4-3-5-13(8-11)15-2/h3-5,8-9H,1-2H3
InChIKeyOFMNNPTVFPHRMM-UHFFFAOYSA-N
XLogP2.86
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.86
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

Thiazole, 4-(2-(2-methoxyphenyl)ethynyl)-2-methyl-
CID 11665793
3-[(2-Methyl-4-thiazolyl)ethynyl]phenol
CID 11708325
2-(Fluoromethyl)4-(2-(3-methoxyphenyl)ethynyl)thiazole
CID 16737209
2-Fluoro-4-((3-methoxyphenyl)ethynyl)thiazole
CID 51050259
2-Methyl-4-[[3-(trifluoromethoxy)phenyl]ethynyl]thiazole
CID 11616166
4-(3-Methoxyphenyl)-2-phenyl-1,3-thiazole
CID 18731901
2,4-Bis(3-Methoxyphenyl)Thiazole
CID 24431784
2-(3-Methoxyphenyl)-4-phenyl-1,3-thiazole
CID 8963350
4-(3-Methoxyphenyl)ethynyl(thiazol)-2-amine
CID 51050147
2-Chloro-4-((3-methoxyphenyl)ethynyl)thiazole
CID 51050149
2-Bromo-4-((3-methoxyphenyl)ethynyl)thiazole
CID 51050251
2-Iodo-4-((3-methoxyphenyl)ethynyl)thiazole
CID 51050254

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole (CID 11564861) is 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole is COc1cccc(C#Cc2csc(C)n2)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is OFMNNPTVFPHRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c1-10-14-12(9-16-10)7-6-11-4-3-5-13(8-11)15-2/h3-5,8-9H,1-2H3.
What are the key properties of 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole?
4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 229.30 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 11564861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).