4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole

C12H7F2NS — CID 11543200

IUPAC4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cc(F)cc(F)c2)cs1
InChIInChI=1S/C12H7F2NS/c1-8-15-12(7-16-8)3-2-9-4-10(13)6-11(14)5-9/h4-7H,1H3
InChIKeyRIXDIVBFRYYMRM-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.13
Rot. Bonds

About 4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole

4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole (PubChem CID 11543200) has the molecular formula C12H7F2NS and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole
PubChem CID11543200
Molecular FormulaC12H7F2NS
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cc(F)cc(F)c2)cs1
InChIInChI=1S/C12H7F2NS/c1-8-15-12(7-16-8)3-2-9-4-10(13)6-11(14)5-9/h4-7H,1H3
InChIKeyRIXDIVBFRYYMRM-UHFFFAOYSA-N
XLogP3.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole (CID 11543200) is 4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2cc(F)cc(F)c2)cs1.
What is the InChIKey of 4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is RIXDIVBFRYYMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NS/c1-8-15-12(7-16-8)3-2-9-4-10(13)6-11(14)5-9/h4-7H,1H3.
What are the key properties of 4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole?
4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 235.26 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluorophenyl)ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 11543200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).