2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C22H16F3NS — CID 10221570

IUPAC2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESC#Cc1ccccc1C1(c2nc(-c3ccc(C(F)(F)F)cc3)c(C)s2)CC1
InChIInChI=1S/C22H16F3NS/c1-3-15-6-4-5-7-18(15)21(12-13-21)20-26-19(14(2)27-20)16-8-10-17(11-9-16)22(23,24)25/h1,4-11H,12-13H2,2H3
InChIKeyXFRXCJRMNHJEKM-UHFFFAOYSA-N
MW383.44 g/mol
LogP6.20
Rot. Bonds3

About 2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole

2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 10221570) has the molecular formula C22H16F3NS and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID10221570
Molecular FormulaC22H16F3NS
Molecular Weight383.44 g/mol
Exact Mass383.10
IUPAC Name2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESC#Cc1ccccc1C1(c2nc(-c3ccc(C(F)(F)F)cc3)c(C)s2)CC1
InChIInChI=1S/C22H16F3NS/c1-3-15-6-4-5-7-18(15)21(12-13-21)20-26-19(14(2)27-20)16-8-10-17(11-9-16)22(23,24)25/h1,4-11H,12-13H2,2H3
InChIKeyXFRXCJRMNHJEKM-UHFFFAOYSA-N
XLogP6.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 56.20
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 2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 10221570) is 2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole is C#Cc1ccccc1C1(c2nc(-c3ccc(C(F)(F)F)cc3)c(C)s2)CC1.
What is the InChIKey of 2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is XFRXCJRMNHJEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NS/c1-3-15-6-4-5-7-18(15)21(12-13-21)20-26-19(14(2)27-20)16-8-10-17(11-9-16)22(23,24)25/h1,4-11H,12-13H2,2H3.
What are the key properties of 2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 383.44 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethynylphenyl)cyclopropyl]-5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 10221570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).