4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole

C14H15ClFNO2S2 — CID 2805119

IUPAC4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(S(=O)(=O)Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C14H15ClFNO2S2/c1-14(2,3)12-7-20-13(17-12)21(18,19)8-9-10(15)5-4-6-11(9)16/h4-7H,8H2,1-3H3
InChIKeyLTNJPPFPFFYEKP-UHFFFAOYSA-N
MW347.86 g/mol
LogP4.21
Rot. Bonds3

About 4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole

4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole (PubChem CID 2805119) has the molecular formula C14H15ClFNO2S2 and a molecular weight of 347.86 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole
PubChem CID2805119
Molecular FormulaC14H15ClFNO2S2
Molecular Weight347.86 g/mol
Exact Mass347.02
IUPAC Name4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(S(=O)(=O)Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C14H15ClFNO2S2/c1-14(2,3)12-7-20-13(17-12)21(18,19)8-9-10(15)5-4-6-11(9)16/h4-7H,8H2,1-3H3
InChIKeyLTNJPPFPFFYEKP-UHFFFAOYSA-N
XLogP4.21
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole (CID 2805119) is 4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole is CC(C)(C)c1csc(S(=O)(=O)Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole?
The InChIKey is LTNJPPFPFFYEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO2S2/c1-14(2,3)12-7-20-13(17-12)21(18,19)8-9-10(15)5-4-6-11(9)16/h4-7H,8H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole?
4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole has a molecular weight of 347.86 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3-thiazole is sourced from PubChem (CID 2805119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).