2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C15H16F3NO2S2 — CID 2742470

IUPAC2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCC(C)(C)S(=O)(=O)Cc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C15H16F3NO2S2/c1-14(2,3)23(20,21)9-13-19-12(8-22-13)10-4-6-11(7-5-10)15(16,17)18/h4-8H,9H2,1-3H3
InChIKeyHWCDGEWIDASFCN-UHFFFAOYSA-N
MW363.43 g/mol
LogP4.54
Rot. Bonds3

About 2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole

2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 2742470) has the molecular formula C15H16F3NO2S2 and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID2742470
Molecular FormulaC15H16F3NO2S2
Molecular Weight363.43 g/mol
Exact Mass363.06
IUPAC Name2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCC(C)(C)S(=O)(=O)Cc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C15H16F3NO2S2/c1-14(2,3)23(20,21)9-13-19-12(8-22-13)10-4-6-11(7-5-10)15(16,17)18/h4-8H,9H2,1-3H3
InChIKeyHWCDGEWIDASFCN-UHFFFAOYSA-N
XLogP4.54
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 2742470) is 2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole is CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of 2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is HWCDGEWIDASFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2S2/c1-14(2,3)23(20,21)9-13-19-12(8-22-13)10-4-6-11(7-5-10)15(16,17)18/h4-8H,9H2,1-3H3.
What are the key properties of 2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 363.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylmethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 2742470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).