tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate

C14H14BrFN2O2S — CID 142384359

IUPACtert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Br)sc1-c1ccc(F)cc1
InChIInChI=1S/C14H14BrFN2O2S/c1-14(2,3)20-13(19)18-11-10(21-12(15)17-11)8-4-6-9(16)7-5-8/h4-7H,1-3H3,(H,18,19)
InChIKeyYIGBEYRAWWUWQR-UHFFFAOYSA-N
MW373.25 g/mol
LogP5.06
Rot. Bonds2

About tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate

tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate (PubChem CID 142384359) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate
PubChem CID142384359
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Nametert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Br)sc1-c1ccc(F)cc1
InChIInChI=1S/C14H14BrFN2O2S/c1-14(2,3)20-13(19)18-11-10(21-12(15)17-11)8-4-6-9(16)7-5-8/h4-7H,1-3H3,(H,18,19)
InChIKeyYIGBEYRAWWUWQR-UHFFFAOYSA-N
XLogP5.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate (CID 142384359) is tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(Br)sc1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
The InChIKey is YIGBEYRAWWUWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-14(2,3)20-13(19)18-11-10(21-12(15)17-11)8-4-6-9(16)7-5-8/h4-7H,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate has a molecular weight of 373.25 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-bromo-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 142384359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).