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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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4,5-dimethyl-1,3-thiazole
CID 124506967
4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole
CID 167791683
5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-amine
CID 122157809
3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071615
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-thiazole
CID 112683812
N-(3-chloro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide
CID 171664660
4-(2-chloro-6-fluorophenyl)-2-methylbutan-2-amine
CID 82113720
3-[(2-chloro-6-fluorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202290
4-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3-thiazol-2-amine
CID 82089063
5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole
CID 161414276
1-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylpropan-2-amine
CID 81188182
1-(2-chloro-6-fluorophenyl)-N-[(1R)-1-phenylethyl]methanesulfonamide
CID 42563699

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).