5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole

C20H18ClF3N2OS — CID 163549271

IUPAC5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole
SMILESCC(C)Oc1ccc(-c2ncc(CCc3cc(Cl)nc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C20H18ClF3N2OS/c1-12(2)27-15-6-4-14(5-7-15)19-25-11-16(28-19)8-3-13-9-17(20(22,23)24)26-18(21)10-13/h4-7,9-12H,3,8H2,1-2H3
InChIKeyFHRBOTNWMZFLSL-UHFFFAOYSA-N
MW426.89 g/mol
LogP6.45
Rot. Bonds6

About 5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole

5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole (PubChem CID 163549271) has the molecular formula C20H18ClF3N2OS and a molecular weight of 426.89 g/mol. Its IUPAC name is 5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole
PubChem CID163549271
Molecular FormulaC20H18ClF3N2OS
Molecular Weight426.89 g/mol
Exact Mass426.08
IUPAC Name5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole
SMILESCC(C)Oc1ccc(-c2ncc(CCc3cc(Cl)nc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C20H18ClF3N2OS/c1-12(2)27-15-6-4-14(5-7-15)19-25-11-16(28-19)8-3-13-9-17(20(22,23)24)26-18(21)10-13/h4-7,9-12H,3,8H2,1-2H3
InChIKeyFHRBOTNWMZFLSL-UHFFFAOYSA-N
XLogP6.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.89
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole?
The IUPAC name of 5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole (CID 163549271) is 5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole.
What is the SMILES notation for 5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole?
The canonical SMILES for 5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole is CC(C)Oc1ccc(-c2ncc(CCc3cc(Cl)nc(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of 5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole?
The InChIKey is FHRBOTNWMZFLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2OS/c1-12(2)27-15-6-4-14(5-7-15)19-25-11-16(28-19)8-3-13-9-17(20(22,23)24)26-18(21)10-13/h4-7,9-12H,3,8H2,1-2H3.
What are the key properties of 5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole?
5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole has a molecular weight of 426.89 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]ethyl]-2-(4-propan-2-yloxyphenyl)-1,3-thiazole is sourced from PubChem (CID 163549271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).