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

C13H8F3NOS — CID 11616166

IUPAC2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cccc(OC(F)(F)F)c2)cs1
InChIInChI=1S/C13H8F3NOS/c1-9-17-11(8-19-9)6-5-10-3-2-4-12(7-10)18-13(14,15)16/h2-4,7-8H,1H3
InChIKeyNMQRDWZUUYMPNZ-UHFFFAOYSA-N
MW283.27 g/mol
LogP3.75
Rot. Bonds1

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

2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole (PubChem CID 11616166) has the molecular formula C13H8F3NOS and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole
PubChem CID11616166
Molecular FormulaC13H8F3NOS
Molecular Weight283.27 g/mol
Exact Mass283.03
IUPAC Name2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cccc(OC(F)(F)F)c2)cs1
InChIInChI=1S/C13H8F3NOS/c1-9-17-11(8-19-9)6-5-10-3-2-4-12(7-10)18-13(14,15)16/h2-4,7-8H,1H3
InChIKeyNMQRDWZUUYMPNZ-UHFFFAOYSA-N
XLogP3.75
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 53.75
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-(3-Methoxyphenylethynyl)-2-methylthiazole
CID 11564861
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
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
3-(4-Methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 72160825
4-Methyl-2-phenoxy-1,3-thiazole
CID 12787013
(2Z)-3-[2-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 19584147

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole (CID 11616166) is 2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole is Cc1nc(C#Cc2cccc(OC(F)(F)F)c2)cs1.
What is the InChIKey of 2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole?
The InChIKey is NMQRDWZUUYMPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NOS/c1-9-17-11(8-19-9)6-5-10-3-2-4-12(7-10)18-13(14,15)16/h2-4,7-8H,1H3.
What are the key properties of 2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole?
2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole has a molecular weight of 283.27 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazole is sourced from PubChem (CID 11616166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).