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

C15H16F2N2O3S — CID 139522190

IUPACtert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(O)c2ccc(F)cc2F)s1
InChIInChI=1S/C15H16F2N2O3S/c1-15(2,3)22-14(21)19-13-18-7-11(23-13)12(20)9-5-4-8(16)6-10(9)17/h4-7,12,20H,1-3H3,(H,18,19,21)
InChIKeyBQZVODLDJDMZMZ-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.85
Rot. Bonds3

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

tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 139522190) has the molecular formula C15H16F2N2O3S and a molecular weight of 342.37 g/mol. Its IUPAC name is tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID139522190
Molecular FormulaC15H16F2N2O3S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Nametert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(O)c2ccc(F)cc2F)s1
InChIInChI=1S/C15H16F2N2O3S/c1-15(2,3)22-14(21)19-13-18-7-11(23-13)12(20)9-5-4-8(16)6-10(9)17/h4-7,12,20H,1-3H3,(H,18,19,21)
InChIKeyBQZVODLDJDMZMZ-UHFFFAOYSA-N
XLogP3.85
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate (CID 139522190) is tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(O)c2ccc(F)cc2F)s1.
What is the InChIKey of tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is BQZVODLDJDMZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3S/c1-15(2,3)22-14(21)19-13-18-7-11(23-13)12(20)9-5-4-8(16)6-10(9)17/h4-7,12,20H,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 342.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 139522190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).