2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole

C14H16FNO2S2 — CID 2742537

IUPAC2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole
SMILESCC(C)(C)S(=O)(=O)Cc1nc(-c2cccc(F)c2)cs1
InChIInChI=1S/C14H16FNO2S2/c1-14(2,3)20(17,18)9-13-16-12(8-19-13)10-5-4-6-11(15)7-10/h4-8H,9H2,1-3H3
InChIKeyWAABLEHWIPUAIR-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.66
Rot. Bonds3

About 2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole

2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole (PubChem CID 2742537) has the molecular formula C14H16FNO2S2 and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole
PubChem CID2742537
Molecular FormulaC14H16FNO2S2
Molecular Weight313.42 g/mol
Exact Mass313.06
IUPAC Name2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole
SMILESCC(C)(C)S(=O)(=O)Cc1nc(-c2cccc(F)c2)cs1
InChIInChI=1S/C14H16FNO2S2/c1-14(2,3)20(17,18)9-13-16-12(8-19-13)10-5-4-6-11(15)7-10/h4-8H,9H2,1-3H3
InChIKeyWAABLEHWIPUAIR-UHFFFAOYSA-N
XLogP3.66
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.66
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-(3-fluorophenyl)-1,3-thiazole?
The IUPAC name of 2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole (CID 2742537) is 2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole is CC(C)(C)S(=O)(=O)Cc1nc(-c2cccc(F)c2)cs1.
What is the InChIKey of 2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole?
The InChIKey is WAABLEHWIPUAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S2/c1-14(2,3)20(17,18)9-13-16-12(8-19-13)10-5-4-6-11(15)7-10/h4-8H,9H2,1-3H3.
What are the key properties of 2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole?
2-(tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole has a molecular weight of 313.42 g/mol, XLogP of 3.66, 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-(3-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 2742537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).