4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole

C20H17BrClF3N2O2S2 — CID 147827394

IUPAC4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(CS(=O)(=O)C(F)(F)F)c(Br)c3Cl)cs2)ccn1
InChIInChI=1S/C20H17BrClF3N2O2S2/c1-19(2,3)15-8-11(6-7-26-15)18-27-14(9-30-18)13-5-4-12(16(21)17(13)22)10-31(28,29)20(23,24)25/h4-9H,10H2,1-3H3
InChIKeyHQKLIFZQDLNZRW-UHFFFAOYSA-N
MW553.85 g/mol
LogP7.02
Rot. Bonds4

About 4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole

4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole (PubChem CID 147827394) has the molecular formula C20H17BrClF3N2O2S2 and a molecular weight of 553.85 g/mol. Its IUPAC name is 4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole
PubChem CID147827394
Molecular FormulaC20H17BrClF3N2O2S2
Molecular Weight553.85 g/mol
Exact Mass551.96
IUPAC Name4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(CS(=O)(=O)C(F)(F)F)c(Br)c3Cl)cs2)ccn1
InChIInChI=1S/C20H17BrClF3N2O2S2/c1-19(2,3)15-8-11(6-7-26-15)18-27-14(9-30-18)13-5-4-12(16(21)17(13)22)10-31(28,29)20(23,24)25/h4-9H,10H2,1-3H3
InChIKeyHQKLIFZQDLNZRW-UHFFFAOYSA-N
XLogP7.02
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.85
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole?
The IUPAC name of 4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole (CID 147827394) is 4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole.
What is the SMILES notation for 4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole?
The canonical SMILES for 4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole is CC(C)(C)c1cc(-c2nc(-c3ccc(CS(=O)(=O)C(F)(F)F)c(Br)c3Cl)cs2)ccn1.
What is the InChIKey of 4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole?
The InChIKey is HQKLIFZQDLNZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClF3N2O2S2/c1-19(2,3)15-8-11(6-7-26-15)18-27-14(9-30-18)13-5-4-12(16(21)17(13)22)10-31(28,29)20(23,24)25/h4-9H,10H2,1-3H3.
What are the key properties of 4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole?
4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole has a molecular weight of 553.85 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole is sourced from PubChem (CID 147827394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).